- cctbxbb - phenix-online.org

Updated base dependencies (not Boost)
by Billy Poon 19 Feb '16

19 Feb '16

Hi all, I have a set of new dependencies for base running on a CentOS 6.7 machine. The tests for PHENIX pass, but I'm still testing the GUI. It looks like most of the DIALS tests pass, but there are some that fail due to an updated Python Imaging Library. Testing will take a while longer, but I attached the modified install_base_packages.py and package_defs.py scripts for anyone who wants to try it out. Just use these in place of the ones in cctbx_project/libtbx/auto_build. I'll also clean up the scripts (e.g. remove cruft from the migration to wxPython 3.0.2, refactor some functions) once testing is complete. Aaron and I will be setting up "clean" virtual machine images for CentOS 5, 6, and 7, and Ubuntu 12.04, and 14.04, and eventually Windows 10 and maybe OS X (only Server can be virtualized) for testing the installers. The goal is to simulate what a user would get from a fresh install of an OS and test that our installers work correctly. And after each test, we can revert the virtual machine to an earlier snapshotted state. This should help in debugging some of the recent installation issues. Since our installers include the GUI, the Linux images will have their respective desktop GUIs installed (desktop version instead of server version). We thought about going with minimal server installs, but there are external dependencies, namely X11/Xorg, that we expect the users to have, and installing the desktop GUI would be the easiest way to satisfy any external dependency. Some highlights from the updates, 1) Python Imaging Library has not been updated since 2009. There is an active fork called Pillow that seems to be mostly backwards compatible. I have noticed one change in the API (replace PIL.Image.fromstring with PIL.Image.frombytes), but more testing is needed. 2) The updated version of ReportLab depends on Pillow. 3) GTK2 was not updated to GTK3 since it seems like wxPython only added support for GTK3 in 3.0.2. GTK2 is updated to the latest version. Dependencies for GTK2 (cairo, pango, etc.) are updated. An additional package, HarfBuzz, is needed. 4) libPNG was updated only to 1.5.x, not 1.6.x, because 1.6.x has some stricter checks on the image. Warnings are raised in the GUI. Eventually, this can be upgraded to 1.6.x, but I would need to reprocess all of the PNG icons to remove the offending bits. 5) libFFI was added for the updated version of glib. The updated dependencies have been built on CentOS 5, 6, and 7, and OS X 10.10, but not all the tests have been run yet. The 32-bit version of CentOS 5 is going to require some more work before the updated packages will compile. Let me know if there are any questions or suggestions. Thanks! -- Billy K. Poon Research Scientist, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory 1 Cyclotron Road, M/S 33R0345 Berkeley, CA 94720 Tel: (510) 486-5709 Fax: (510) 486-5909 Web: https://phenix-online.org

1 0

mon_lib dependency
by Roger Martin 01 Feb '16

01 Feb '16

Hi, looking at the prebuilts(http://cci.lbl.gov/cctbx_build/dev-565/cctbx-installer-dev-565-in… for CentOS I see the dependency for mon_lib in verify_mon_lib_data.py. Is mon_lib available stand alone or comes in the full ccp4 package only? Where do most of you get a copy of mon_lib?

8 10

FW: Mac builds currently broken on Jenkins
by markus.gerstel＠diamond.ac.uk 29 Jan '16

29 Jan '16

Sorry, this should have gone onto cctbx list. This is running bootstrap.py --builder=dials build on MacOS X, but I don't think it is specific to dials. -Markus From: Gerstel, Markus (DLSLtd,RAL,LSCI) Sent: 22 January 2016 08:51 To: dials-support(a)lists.sourceforge.net Subject: Mac builds currently broken on Jenkins During the build step this happens: (..) /usr/bin/c++ -o annlib_adaptbx/self_include/bd_fix_rad_search.o -c -DBOOST_ALL_NO_LIB -fPIC -fno-strict-aliasing -Wno-c++0x-extensions -Wno-array-bounds -DNDEBUG -O3 -ffast-math -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/build/include -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib/src -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib/include -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib_adaptbx/include -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/build/annlib_adaptbx/include annlib_adaptbx/self_include/bd_fix_rad_search.cpp In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib_adaptbx/ann/ann_adaptor.cpp:3: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib_adaptbx/include/annlib_adaptbx/ann_adaptor.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/flex_types.h:5: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/accessors/flex_grid.h:5: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/small.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/small_plain.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/tiny.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/tiny_plain.h:5: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/detail/misc.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/type_traits.h:29: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/type_traits.hpp:13: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/type_traits/add_const.hpp:16: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/type_traits/detail/type_trait_def.hpp:14: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/type_traits/detail/template_arity_spec.hpp:10: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/mpl/int.hpp:17: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/mpl/int_fwd.hpp:17: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/mpl/aux_/adl_barrier.hpp:17: /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/mpl/aux_/config/adl.hpp:17:10: fatal error: 'boost/mpl/aux_/config/msvc.hpp' file not found #include <boost/mpl/aux_/config/msvc.hpp> ^ /usr/bin/c++ -o annlib_adaptbx/self_include/bd_pr_search.o -c -DBOOST_ALL_NO_LIB -fPIC -fno-strict-aliasing -Wno-c++0x-extensions -Wno-array-bounds -DNDEBUG -O3 -ffast-math -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/build/include -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib/src -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib/include -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib_adaptbx/include -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/build/annlib_adaptbx/include annlib_adaptbx/self_include/bd_pr_search.cpp /usr/bin/c++ -o annlib_adaptbx/self_include/bd_search.o -c -DBOOST_ALL_NO_LIB -fPIC -fno-strict-aliasing -Wno-c++0x-extensions -Wno-array-bounds -DNDEBUG -O3 -ffast-math -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/build/include -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib/src -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib/include -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib_adaptbx/include -I/Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/build/annlib_adaptbx/include annlib_adaptbx/self_include/bd_search.cpp In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib_adaptbx/ann/boost_python/annlib_ext.cpp:2: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/annlib_adaptbx/include/annlib_adaptbx/ann_adaptor.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/flex_types.h:5: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/accessors/flex_grid.h:5: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/small.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/small_plain.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/tiny.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/tiny_plain.h:5: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/detail/misc.h:4: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/scitbx/array_family/type_traits.h:29: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/type_traits.hpp:13: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/type_traits/add_const.hpp:16: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/type_traits/detail/type_trait_def.hpp:14: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/type_traits/detail/template_arity_spec.hpp:10: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/mpl/int.hpp:17: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/mpl/int_fwd.hpp:17: In file included from /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/mpl/aux_/adl_barrier.hpp:17: /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/boost/boost/mpl/aux_/config/adl.hpp:17:10: fatal error: 'boost/mpl/aux_/config/msvc.hpp' file not found #include <boost/mpl/aux_/config/msvc.hpp> ^ 1 error generated. scons: *** [annlib_adaptbx/ann/ann_adaptor.o] Error 1 1 error generated. scons: *** [annlib_adaptbx/ann/boost_python/annlib_ext.o] Error 1 scons: building terminated because of errors. usr+sys time: 3.36 seconds, ticks: 13399823, micro-seconds/tick: 0.251 wall clock time: 15.72 seconds Performing actions: build ===== Running in .: deleting dist, tests, tmp removing .pyc files in /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules removed 3 files ===== Running in build: run configure.py ===== Running in build: save configure command ===== Running in build: libtbx.scons Process failed with return code 2 Build step 'Execute shell' marked build as failure -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

2 4

dependency on phenix
by Roger Martin 26 Jan '16

26 Jan '16

Hi, looking through http://sourceforge.net/p/cctbx/code/HEAD/tree/trunk/mmtbx/refinement/minimi… shows at line 61 from phenix.refinement import weight_xray_chem and http://sourceforge.net/p/cctbx/code/HEAD/tree/trunk/mmtbx/refinement/occupa… line 134 Is weight_xray_chem.py code that could move to cctbx? (cctbx_project/mmtbx/refinement/weight_xray_chem.py) Are there other cross dependencies?

2 2

Git (again)
by Graeme.Winter＠diamond.ac.uk 15 Jan '16

15 Jan '16

Hi Folks so, while this is tangential to the discussion of whether or not to move to git, I will observe that our chosen repo supplier appears to be taking some down time again: [gw56@ws133 format]$ svn commit -m "Comment about application of this format" Sending format/FormatSMVRigakuEiger1M.py Transmitting file data .svn: Commit failed (details follow): svn: Can't create directory '/svn/p/cctbx/code/db/transactions/23592-1.txn': Permission denied Over the last year this has not been such a rare occurrence and is always annoying when it does happen. The sourceforge.net website is temporarily in static offline mode. Only a very limited set of project pages are available until the main website returns to service. While this is I agree unrelated to the revision control we elect to use, it should perhaps be part of the same discussion. Meanwhile, all builds for dials will be gone until sf.net is once again live... awesome! Cheerio Graeme -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

2 1

Re: [cctbxbb] dials install error
by markus.gerstel＠diamond.ac.uk 13 Jan '16

13 Jan '16

Dear Sid, Unfortunately I don't know what the proper solution to your problem is. We had issues with pango/glibc reported just a few days ago, but I don't know what the outcome to that was. Dear David, Nick, Billy, Following up on the discussion in the thread 'bootstrap.py build on Ubuntu', here is an installer failure on CentOS5 that comes down to pango/libfontconfig/libglib missing some libraries, trace attached. -Markus From: Sidhu, Khushwant (Dr.) [mailto:[email protected]] Sent: 12 January 2016 11:26 To: Gerstel, Markus (DLSLtd,RAL,LSCI) Cc: Sidhu, Khushwant (Dr.) Subject: Re: dials install error Dear Markus, using the --verbose flag, I get the following .... ./install --verbose (snip) : Regenerating module files in /usr/local/dials-dev20160112/base : generating pangorc file at /usr/local/dials-dev20160112/base/etc/pango/pangorc : generating pango.modules file at /usr/local/dials-dev20160112/base/etc/pango/pango.modules : /usr/local/dials-dev20160112/base/bin/pango-querymodules: /lib64/libc.so.6: version `GLIBC_2.7' not found (required by /usr/local/dials-dev20160112/base/lib/libfontconfig.so.1) : /usr/local/dials-dev20160112/base/bin/pango-querymodules: /lib64/libc.so.6: version `GLIBC_2.7' not found (required by /usr/local/dials-dev20160112/base/lib/libglib-2.0.so.0) : Traceback (most recent call last): : File "/usr/local/dials-dev20160112/modules/cctbx_project/libtbx/configure.py", line 22, in <module> : if not run(): : File "/usr/local/dials-dev20160112/modules/cctbx_project/libtbx/configure.py", line 17, in run : libtbx.env_config.cold_start(sys.argv) : File "/usr/local/dials-dev20160112/modules/cctbx_project/libtbx/env_config.py", line 2267, in cold_start : env.refresh() : File "/usr/local/dials-dev20160112/modules/cctbx_project/libtbx/env_config.py", line 1544, in refresh : regenerate_module_files.run(libtbx.env.under_base('.'), only_if_needed=True) : File "/usr/local/dials-dev20160112/modules/cctbx_project/libtbx/auto_build/regenerate_module_files.py", line 153, in run : fix_pango(base_dir, out) : File "/usr/local/dials-dev20160112/modules/cctbx_project/libtbx/auto_build/regenerate_module_files.py", line 59, in fix_pango : call(("%s/bin/pango-querymodules > %s") % (base_dir, pangomodules), log=out) : File "/usr/local/dials-dev20160112/modules/cctbx_project/libtbx/auto_build/installer_utils.py", line 81, in call : raise RuntimeError("Call to '%s' failed with exit code %d" % (args, rc)) : RuntimeError: Call to '/usr/local/dials-dev20160112/base/bin/pango-querymodules > /usr/local/dials-dev20160112/base/etc/pango/pango.modules' failed with exit code 1 Traceback (most recent call last): File "/usr/local/dials-installer-dev/bin/install.py", line 46, in ? installer(sys.argv[1:]).install() File "/usr/local/dials-installer-dev/lib/libtbx/auto_build/install_distribution.py", line 197, in install self.install_from_binary() File "/usr/local/dials-installer-dev/lib/libtbx/auto_build/install_distribution.py", line 318, in install_from_binary self.reconfigure(log=log) File "/usr/local/dials-installer-dev/lib/libtbx/auto_build/install_distribution.py", line 484, in reconfigure call(args=args, log=log, verbose=self.options.verbose) File "/usr/local/dials-installer-dev/lib/libtbx/auto_build/installer_utils.py", line 81, in call raise RuntimeError("Call to '%s' failed with exit code %d" % (args, rc)) RuntimeError: Call to '/usr/local/dials-dev20160112/base/bin/python /usr/local/dials-dev20160112/modules/cctbx_project/libtbx/configure.py --current_working_directory /usr/local/dials-dev20160112/build dials xia2' failed with exit code 1 regards Sid -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

3 2

status of mmtbx/phenix.molprobity
by Marcin Wojdyr 04 Jan '16

04 Jan '16

Dear All, we'd like to use mmtbx validation code. Is all the code in mmtbx meant to be open-source, even if the dispatchers have names starting with phenix? In particular I'm thinking about phenix.molprobity. (the names are not a problem, I just want to double check that it's ok if we use it) All the best in 2016, Marcin

2 1

Failure in phenix.map_box when working with map files....
by Ezra Peisach 12 Dec '15

12 Dec '15

Has anyone observed a failure of phenix.map_box when working with map files? When working with a structure factor file with map coefficients, it works fine. When a map file is used - the following occurs: Traceback (most recent call last): File "/local/scratch/CCTBX/cctbx_build/../cctbx_sources/mmtbx/command_line/map_box.py", line 194, in <module> run(args=sys.argv[1:]) File "/local/scratch/CCTBX/cctbx_build/../cctbx_sources/mmtbx/command_line/map_box.py", line 158, in run selection = selection) File "/local/scratch/CCTBX/cctbx_sources/mmtbx/utils/__init__.py", line 2938, in __init__ self.map_box = maptbx.copy(map_data, gridding_first, gridding_last) Boost.Python.ArgumentError: Python argument types in cctbx_maptbx_ext.copy(double, list, list) did not match C++ signature: copy(scitbx::af::const_ref<double, cctbx::maptbx::c_grid_padded_p1<3ul> > map_unit_cell, scitbx::af::tiny<int, 3ul> first, scitbx::af::tiny<int, 3ul> last) copy(scitbx::af::const_ref<float, cctbx::maptbx::c_grid_padded_p1<3ul> > map_unit_cell, scitbx::af::tiny<int, 3ul> first, scitbx::af::tiny<int, 3ul> last) copy(scitbx::af::const_ref<double, scitbx::af::flex_grid<scitbx::af::small<long, 10ul> > > map, scitbx::af::flex_grid<scitbx::af::small<long, 10ul> > result_grid) copy(scitbx::af::const_ref<float, scitbx::af::flex_grid<scitbx::af::small<long, 10ul> > > map, scitbx::af::flex_grid<scitbx::af::small<long, 10ul> > result_grid) Any suggestions? The map_data is the same format in the call....

4 5

crystallography Q&A site proposal on StackExchange
by Marcin Wojdyr 06 Nov '15

06 Nov '15

Hello, I'm writing about it first to developer mailing lists assuming that developers know StackOverflow. SO has now a number of sister sites on StackExchange and some Q&A sites in the same format are self-hosted, e.g. biostars.org. Here is a list of sites in the science category on SE: http://stackexchange.com/sites#science-traffic I though that such a site for crystallography would be useful, mostly because it has lower psychological and technical barrier for asking questions. I'm not sure how it's on phenixbb and other mailing lists, but on ccp4bb maybe a few percent of all 6000+ subscribers have asked anything at all. I assume people have questions in mind, they are just not eager to ask it by mailing 6000 other people. I don't know if a Q&A site would help, but just to try here is proposal for Crystallography site on SE: http://area51.stackexchange.com/proposals/91841/crystallography Using SE is simpler than hosting it, and even if the proposal doesn't make it at least we'll have an idea what was the interest. Technicalities. New sites are created basically when enough people is interested. Currently the proposal is in the "definition" stage, which means coming up with example questions - to show what kind of questions could be asked when the site exists. To complete this stage we need 40 question with 10+ votes. Everyone has 5 up-votes for selecting good questions. Votes can be changed at any time. So at least 80 voting people would be needed for this stage. Having more example questions would also help. Marcin

1 0

(no subject)
by Nigel Moriarty 06 Nov '15

06 Nov '15

Folks Calling for articles and short communications of interest to structural biologists. The deadline for submission in the January 2016 issue is 18 December 2015 (with some leeway if you are still working on the text, especially as it can be polished over the break). The Computational Crystallography Newsletter (CCN) is an electronic newsletter for structural biologists, and is published online every 6 months. Feature articles, meeting announcements and reports can be submitted to me at any time for consideration. Submission of text by email or word-processing files using the CCN templates is requested. Past newsletters and a Microsoft Word template are available at www.phenix-online.org/newsletter. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

2 2

Unused/old modules on the top-level of cctbx
by Oleg Sobolev 18 Oct '15

18 Oct '15

Hi, I went through top-level directories of cctbx and discovered the following: compcomm - two papers from IUCr computational crystallography authored by Ralf with some scripts. These scripts are referenced in these papers. One paper in LaTeX by Luc Bourhis "Small-molecule toolbox". dox - probably was meant as documentation, actually contains some documentation in RST, Ralf's talks from Siena, 2005, some tutorial in LaTeX, the content for the cctbx website. fftw3tbx - probably is not used anywhere ipctbx - most likely is not used anywhere, wrapper for sys/ipc.h - C library for interprocess communication access structure. rpmbuild - not sure whether it is still needed/working, last change to the only file was on 7-29-2009. setup - not clear whether the only .sh script in this directory is still needed/working. I suggest to move compcomm to dox despite the reference in 2009 paper and remove fftw3tbx, ipctbx, rpmbuild, setup if nobody has an idea why they should stay where they are/be moved somewhere. Best regards, Oleg Sobolev.

3 3

cctbx documentation
by Paul Adams 13 Oct '15

13 Oct '15

Dear Colleagues, we are looking at the cctbx documentation. Currently the world is directed to the documentation on the Sourceforge site, which hasn’t been updated for a long time and is looking somewhat old. Last year, Oliver and Ian (and others) worked on Sphinx-based documentation for cctbx (the last published version of which can be found here: http://cci.lbl.gov/cctbx_docs/). The question for the cctbx developer community therefore is whether we should move over to the Sphinx system for cctbx documentation. The benefits are: a more consistent and modern interface, and automated documentation generation from source code header file information. As part of making this move we would need to integrate some of the additional information from the original cctbx site into the Sphinx documentation. We would also move the hosting of the cctbx documentation to the CCI web server in Berkeley (and off the Sourceforge site). Another email related to that topic soon. I’d appreciate any feedback on this topic. Cheers, Paul -- Paul Adams Interim Division Director, Molecular Biophysics & Integrated Bioimaging, Lawrence Berkeley Lab Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Laboratory Research Manager, ENIGMA Science Focus Area Building 33, Room 347 Building 80, Room 247 Building 978, Room 4126 Tel: 1-510-486-4225, Fax: 1-510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 33R0345 Berkeley, CA 94720, USA. Executive Assistant: Louise Benvenue [ LBenvenue(a)lbl.gov ][ 1-510-495-2506 ] --

2 1

cctbx and Github
by Paul Adams 11 Oct '15

11 Oct '15

Dear Colleagues, there has been some discussion in this bulletin board about moving the cctbx repository from Sourceforge to Github. We are seriously considering this option, especially in light of the Sourgeforge outage earlier in the year. One concern is what impact this will have on the cctbx developer community - which goes beyond Phenix and DIALS. We’d appreciate any feedback about this proposed move. Note that this will take some time to orchestrate and will involve contacting any known users of the cctbx package to inform them of the change. Cheers, Paul -- Paul Adams Interim Division Director, Molecular Biophysics & Integrated Bioimaging, Lawrence Berkeley Lab Division Deputy for Biosciences, Advanced Light Source, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Laboratory Research Manager, ENIGMA Science Focus Area Building 33, Room 347 Building 80, Room 247 Building 978, Room 4126 Tel: 1-510-486-4225, Fax: 1-510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 33R0345 Berkeley, CA 94720, USA. Executive Assistant: Louise Benvenue [ LBenvenue(a)lbl.gov ][ 1-510-495-2506 ] --

1 0

CentOS7 - fixed
by markus.gerstel＠diamond.ac.uk 30 Sep '15

30 Sep '15

Thanks for your suggestions. They did not do the trick though. Some more detective work got me down to ../base/bin/python ../modules/cctbx_project/libtbx/configure.py dials failing and both libtbx.python ../modules/cctbx_project/libtbx/configure.py dials and LD_LIBRARY_PATH=lib ../base/bin/python ../modules/cctbx_project/libtbx/configure.py dials succeeding. A run with LD_DEBUG=files identified the problem: /lib64/libboost_python.so: error: symbol lookup error: undefined symbol: PyUnicodeUCS4_FromEncodedObject (fatal) CentOS7 comes with its own set of incompatible boost libraries. I've put a fix in: http://sourceforge.net/p/cctbx/code/22986/ Installation on CentOS7 now works for me. As far as I could tell this does not break other things. -Markus ________________________________ From: cctbxbb-bounces(a)phenix-online.org [cctbxbb-bounces(a)phenix-online.org] on behalf of Nigel Moriarty [nwmoriarty(a)lbl.gov] Sent: Tuesday, September 29, 2015 18:36 To: cctbx mailing list Subject: Re: [cctbxbb] CentOS7 bugs (cont.) libtbx.configure --scan-boost phenix Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov<http://CCI.LBL.gov> On Tue, Sep 29, 2015 at 10:20 AM, Nicholas Sauter <nksauter(a)lbl.gov<mailto:[email protected]>> wrote: Nigel, Do remember how to force libtbx.scons to scan the boost directory? Nick On Tue, Sep 29, 2015 at 9:25 AM, Nigel Moriarty <nwmoriarty(a)lbl.gov<mailto:[email protected]>> wrote: Markus The default usage of libtbx.scons in the build directory does not scan the boost directory so maybe that has something to do with the .so not behaving on Centos7 - because it was built on Centos5/6? Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709<tel:510-486-5709> Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909<tel:510-486-5909> Web : CCI.LBL.gov<http://CCI.LBL.gov> On Tue, Sep 29, 2015 at 8:29 AM, <markus.gerstel(a)diamond.ac.uk<mailto:[email protected]>> wrote: Hello cctbx folks, We are having problems running, building and/or installing DIALS on CentOS7. Running the linux installer unceremoniously ends in a segfault. The installer is even broken when it is build on the same system using bootstrapped cctbx/dials. The broken installer can be traced to the DIALS extension loader, which uses python’s pkgutil loader, which triggers some library scanning routine within python, which in turn falls over boost_python_meta_ext.so and dies with the strace shown in the email below. The installer can be successfully “fixed” by deleting build/lib/boost_python_meta_ext.so during the installation. So I see two issues here: 1. What is broken with build/lib/boost_python_meta_ext.so that it causes segfaults on CentOS7? 2. Why is this not covered by any test? Neither of the following caught anything: a. python bootstrap.py builder=dials tests b. libtbx.run_tests_parallel module=cctbx module=dials module=boost_adaptbx [NB: The previously reported 3 broken tests on CentOS7 are red herrings and are all fixed by running ‘yum update’] I don’t know how to proceed from here. -Markus From: markus.gerstel(a)diamond.ac.uk<mailto:[email protected]> [mailto:[email protected]<mailto:[email protected]>] Sent: 29 September 2015 13:29 To: dials-support(a)lists.sourceforge.net<mailto:[email protected]> Subject: Re: [Dials-support] CentOS7 bugs (cont.) Hello everyone, (..) Sorry, I hit ctrl+enter by accident… In addition to these failed tests the installer dies a boost-related death according to strace: (..) poll([{fd=13, events=POLLIN|POLLPRI}, {fd=15, events=POLLIN|POLLPRI}], 2, 4294967295) = 1 ([{fd=13, revents=POLLIN}]) read(13, "\tlinux-vdso.so.1 => (0x00007fff"..., 4096) = 486 --- SIGCHLD {si_signo=SIGCHLD, si_code=CLD_EXITED, si_pid=7648, si_status=0, si_utime=0, si_stime=0} --- poll([{fd=13, events=POLLIN|POLLPRI}, {fd=15, events=POLLIN|POLLPRI}], 2, 4294967295) = 2 ([{fd=13, revents=POLLHUP}, {fd=15, revents=POLLHUP}]) close(13) = 0 close(15) = 0 wait4(7648, [{WIFEXITED(s) && WEXITSTATUS(s) == 0}], 0, NULL) = 7648 stat("$prefix/dials-dev20150928/build/lib/boost_python_meta_ext", 0x7fff6421d3f0) = -1 ENOENT (No such file or directory) open("$prefix/dials-dev20150928/build/lib/boost_python_meta_ext.so", O_RDONLY) = 11 fstat(11, {st_mode=S_IFREG|0775, st_size=200624, ...}) = 0 --- SIGSEGV {si_signo=SIGSEGV, si_code=SEGV_MAPERR, si_addr=0x18a86} --- +++ killed by SIGSEGV (core dumped) +++ Segmentation fault (core dumped) Not sure if relevant, but CentOS7 compiler is GCC 4.8.3 20140911 (Red Hat 4.8.3-9) compared to RHEL6 GCC 4.4.7 20120313 (Red Hat 4.4.7-11) Anybody have any ideas? -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom _______________________________________________ cctbxbb mailing list cctbxbb(a)phenix-online.org<mailto:[email protected]> http://phenix-online.org/mailman/listinfo/cctbxbb _______________________________________________ cctbxbb mailing list cctbxbb(a)phenix-online.org<mailto:[email protected]> http://phenix-online.org/mailman/listinfo/cctbxbb -- Nicholas K. Sauter, Ph. D. Computer Staff Scientist, Physical Biosciences Division Lawrence Berkeley National Laboratory 1 Cyclotron Rd., Bldg. 64R0121 Berkeley, CA 94720-8118 (510) 486-5713<tel:%28510%29%20486-5713> _______________________________________________ cctbxbb mailing list cctbxbb(a)phenix-online.org<mailto:[email protected]> http://phenix-online.org/mailman/listinfo/cctbxbb

1 0

Re: [cctbxbb] CentOS7 bugs (cont.)
by markus.gerstel＠diamond.ac.uk 29 Sep '15

29 Sep '15

Hello cctbx folks, We are having problems running, building and/or installing DIALS on CentOS7. Running the linux installer unceremoniously ends in a segfault. The installer is even broken when it is build on the same system using bootstrapped cctbx/dials. The broken installer can be traced to the DIALS extension loader, which uses python's pkgutil loader, which triggers some library scanning routine within python, which in turn falls over boost_python_meta_ext.so and dies with the strace shown in the email below. The installer can be successfully "fixed" by deleting build/lib/boost_python_meta_ext.so during the installation. So I see two issues here: 1. What is broken with build/lib/boost_python_meta_ext.so that it causes segfaults on CentOS7? 2. Why is this not covered by any test? Neither of the following caught anything: a. python bootstrap.py builder=dials tests b. libtbx.run_tests_parallel module=cctbx module=dials module=boost_adaptbx [NB: The previously reported 3 broken tests on CentOS7 are red herrings and are all fixed by running 'yum update'] I don't know how to proceed from here. -Markus From: markus.gerstel(a)diamond.ac.uk [mailto:[email protected]] Sent: 29 September 2015 13:29 To: dials-support(a)lists.sourceforge.net Subject: Re: [Dials-support] CentOS7 bugs (cont.) Hello everyone, (..) Sorry, I hit ctrl+enter by accident... In addition to these failed tests the installer dies a boost-related death according to strace: (..) poll([{fd=13, events=POLLIN|POLLPRI}, {fd=15, events=POLLIN|POLLPRI}], 2, 4294967295) = 1 ([{fd=13, revents=POLLIN}]) read(13, "\tlinux-vdso.so.1 => (0x00007fff"..., 4096) = 486 --- SIGCHLD {si_signo=SIGCHLD, si_code=CLD_EXITED, si_pid=7648, si_status=0, si_utime=0, si_stime=0} --- poll([{fd=13, events=POLLIN|POLLPRI}, {fd=15, events=POLLIN|POLLPRI}], 2, 4294967295) = 2 ([{fd=13, revents=POLLHUP}, {fd=15, revents=POLLHUP}]) close(13) = 0 close(15) = 0 wait4(7648, [{WIFEXITED(s) && WEXITSTATUS(s) == 0}], 0, NULL) = 7648 stat("$prefix/dials-dev20150928/build/lib/boost_python_meta_ext", 0x7fff6421d3f0) = -1 ENOENT (No such file or directory) open("$prefix/dials-dev20150928/build/lib/boost_python_meta_ext.so", O_RDONLY) = 11 fstat(11, {st_mode=S_IFREG|0775, st_size=200624, ...}) = 0 --- SIGSEGV {si_signo=SIGSEGV, si_code=SEGV_MAPERR, si_addr=0x18a86} --- +++ killed by SIGSEGV (core dumped) +++ Segmentation fault (core dumped) Not sure if relevant, but CentOS7 compiler is GCC 4.8.3 20140911 (Red Hat 4.8.3-9) compared to RHEL6 GCC 4.4.7 20120313 (Red Hat 4.4.7-11) Anybody have any ideas? -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

3 3

Phi-Psi Angles
by Nicholas Pearce 21 Sep '15

21 Sep '15

Hi Everyone, Phenomenally stupid question, but is there an easy way to calculate phi-psi angles for a protein using cctbx? And, following on from that, Chi-1, Chi-2 etc angles? I’ve had a poke around, but couldn’t find any obvious (at least to me) way that worked… I presume this must be implemented rigorously somewhere, and I didn’t want to waste time reimplementing the wheel. Thanks, Nick

2 2

Move to github
by Graeme.Winter＠diamond.ac.uk 16 Sep '15

16 Sep '15

Hi Folks A while back we asked about moving cctbx (along with DIALS) to github; postponement was asked until Phenix release is out. Phenix release is out. How do people feel about this? Enthusiastic endorsement of this project from DIALS-East & xia2 developer camps. Latter has already migrated… Go? No go? Thanks Graeme -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

1 0

Moving to github
by Graeme.Winter＠diamond.ac.uk 08 Sep '15

08 Sep '15

Hi Folks Looks like phenix release has happened… should we begin the conversation about moving cctbx and DIALS over to the happy world of github? Thanks Graeme -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

4 3

tst_miller failing
by markus.gerstel＠diamond.ac.uk 26 Aug '15

26 Aug '15

Hi everyone, particularly Pavel I guess, I had a look at one intermittently failing test: cctbx/regression/tst_miller.py, run with parameter P31 The relevant piece of code is: def exercise_randomize_amplitude_and_phase(): xrs = random_structure.xray_structure( space_group_info=sgtbx.space_group_info(number=1), elements=["C"]*300) fc = xrs.structure_factors(d_min=1).f_calc() def run(a,p): fc_ = fc.randomize_amplitude_and_phase(amplitude_error=a, phase_error_deg=p, random_seed=1312425) d1, d2 = flex.abs(fc.data()), flex.abs(fc_.data()) r = flex.sum(flex.abs(d1-d2))/flex.sum(flex.abs(d1+d2))*2 return (r, fc.mean_phase_error(phase_source=fc_)) # assert approx_equal(run(0,0), (0,0)) for v in list(xrange(0,91, 10)): r = run(v/100.,v) assert approx_equal(r[0], v/100., 0.01) assert approx_equal(r[1], v, 1) The test fails in the last line for varying values of v. I saw that the values of r[] increase proportionally to v, so I ran the test 2000 times for v=90, plotting the values of r[0] and r[1]; results attached. With the current statistics the r[1] test is expected to fail in 1 run out of every 80. Could you please have a look at this, and either increase the tolerance on the test or identify whether these values are true unexpected outliers indicating a problem in the code? Don't know what the r[1] distribution should look like, but that's clearly not normal. :) -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

2 1

Structure factor calculation for Si
by Allan Lyckegaard 26 Aug '15

26 Aug '15

Dear CCTBX-list I am trying to reproduce the (scaled) intensities for Si reported here: http://rruff.geo.arizona.edu/AMS/xtal_data/DIFfiles/15285.txt based on this information: http://rruff.geo.arizona.edu/AMS/CIF_text_files/15285_cif.txt I am using CCTBX in Python: from cctbx.array_family import flex from cctbx import sgtbx, crystal, miller, xray sgnum = 227 sg = sgtbx.space_group_info(sgnum).group() latticepar = [5.43070, 5.43070, 5.43070, 90, 90, 90] dmin = 1.0 atompos = [['Si',(0.0, 0.0, 0.0)]] scatterers = flex.xray_scatterer() scatterers.append(xray.scatterer(label=atompos[0][0], site=atompos[0][1])) pg = sg.build_derived_point_group() sym = crystal.symmetry(space_group=sg,unit_cell=latticepar) sps = crystal.special_position_settings(crystal_symmetry=sym) structure = xray.structure(special_position_settings=sps,scatterers=scatterers) F = structure.structure_factors(d_min=dmin,algorithm='direct').f_calc() list(F.amplitudes()) This gives: [((0, 2, 2), 0.0), ((0, 4, 0), 120.21765812638594), ((1, 1, 1), 84.18849550806966), ((1, 3, 1), 65.48371727205928), ((1, 3, 3), 57.45438308324155), ((1, 5, 1), 51.48759686950681), ((2, 2, 2), 128.54540698861973), ((2, 4, 2), 0.0), ((3, 3, 3), 51.48759686950681)] How come CCTBX give an amplitude of 0.0 for (0,2,2) and (2,4,2)? The measured intensities in the DIFfile above does not show this. Am I missing something? Cheers, /Allan

4 3

Computational Crystallography Newsletter - Volume 6, Number 2
by Nigel Moriarty 25 Aug '15

25 Aug '15

I am pleased to announce the publication of the latest issue of the Computational Crystallography Newsletter: http://www.phenix-online.org/newsletter/ A listing of the articles and short communications is given below. Please note that the newsletter accepts articles of a general nature of interest to all crystallographers. Please send any articles to me at NWMoriarty(a)lbl.gov noting that there is a Word Template on the website to streamline production. July 2015 <http://www.phenix-online.org/newsletter/CCN_2015_07.pdf> Articles - A context-sensitive guide to RNA & DNA base-pair & base-stack geometry <http://www.phenix-online.org/newsletter/CCN_2015_07.pdf#page=22> Short Communications - New Phaser-MR search panel in Phenix <http://www.phenix-online.org/newsletter/CCN_2015_07.pdf#page=7> - Quantum chemical techniques for minimising ligand geometries in the active site <http://www.phenix-online.org/newsletter/CCN_2015_07.pdf#page=10> - 13 typical occupancy refinement scenarios and available options in *phenix.refine* <http://www.phenix-online.org/newsletter/CCN_2015_07.pdf#page=12> Fitting tips #10 – How do your base pairs touch and twist? <http://www.phenix-online.org/newsletter/CCN_2015_07.pdf#page=3> Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

1 0

Shelx HKL file with original indices from unmerged MTZ
by Graeme.Winter＠diamond.ac.uk 06 Aug '15

06 Aug '15

Hi Folks Using reader = any_reflection_file(hklin) intensities = [ma for ma in reader.as_miller_arrays(merge_equivalents=False) if ma.info().labels == ['I', 'SIGI']][0] help(intensities) with open('%s.hkl' % prefix, 'wb') as f: intensities.export_as_shelx_hklf(f, normalise_if_format_overflow=True) to get a file for input to shelx and it appears to have only indices in the ASU not the Fridel pairs. What do I need to do to output with original indices (ie. P1 indices?) I assume that this has been solved before... Thanks Graeme -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

1 0

Tonights build/testing failures
by markus.gerstel＠diamond.ac.uk 05 Aug '15

05 Aug '15

Hi everyone, tonights test (cctbx) or build (dials) failures were caused by changes to the CBFlib in r568. http://sourceforge.net/p/cbflib/code-0/commit_browser Error messages may include ImportError: (..)/build/lib/_pycbf.so: undefined symbol: cbf_airy_disk_volume Do we have a red phone to cbflib folks? -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

2 1

cctbx developers: sf outage has lead to local corruption of your cctbx_project
by Aaron Brewster 27 Jul '15

27 Jul '15

Hi folks, because of the recent parallel commits to the cctbx repository due to the sourceforge outage, you will likely need to move your old cctbx_project directory aside and check it out fresh again. The 'too long didn't read' version of this email is you need to do this or several files will remain out of sync. This email only applies to developers or users who use svn directly. How to proceed: $ cd <your sources/modules directory> $ mv cctbx_project cctbx_project.old $ svn co https://svn.code.sf.net/p/cctbx/code/trunk cctbx_project If you have local edits in your cctbx_project directory, you'll need to copy them over to your new folder. More detail for those interested. The following example illustrates the problem: [phenix-src/cctbx_project/scitbx/lstbx]$ svn update [phenix-src/cctbx_project/scitbx/lstbx]$ svn status According to svn, this directory is up to date [phenix-src/cctbx_project/scitbx/lstbx]$ svn info normal_equations.h Path: normal_equations.h Name: normal_equations.h URL: https://svn.code.sf.net/p/cctbx/code/trunk/scitbx/lstbx/normal_equations.h Repository Root: https://svn.code.sf.net/p/cctbx/code Repository UUID: 3c1a6239-ac2c-0410-bc49-92500e444112 Revision: 22630 Node Kind: file Schedule: normal Last Changed Author: luc_j_bourhis Last Changed Rev: 15039 Last Changed Date: 2012-03-12 10:03:05 -0700 (Mon, 12 Mar 2012) Text Last Updated: 2015-07-27 10:24:16 -0700 (Mon, 27 Jul 2015) Checksum: ec2e555a9ad1d2553bb37bc04f677ef5 Note the revision number is 22630, and it lists the last revision for this file as 15039. After I move my directory aside and re-check out the directory: [phenix-src/cctbx_project/scitbx/lstbx]$ svn info normal_equations.h Path: normal_equations.h Name: normal_equations.h URL: https://svn.code.sf.net/p/cctbx/code/trunk/scitbx/lstbx/normal_equations.h Repository Root: https://svn.code.sf.net/p/cctbx/code Repository UUID: 3c1a6239-ac2c-0410-bc49-92500e444112 Revision: 22630 Node Kind: file Schedule: normal Last Changed Author: nksauter Last Changed Rev: 22624 Last Changed Date: 2015-07-25 17:16:55 -0700 (Sat, 25 Jul 2015) Text Last Updated: 2015-07-27 10:46:36 -0700 (Mon, 27 Jul 2015) Checksum: e5e5e623ecdde362afadf321d37b2c5e The correct revision is now retrieved. Thanks, -Aaron

1 0

Re: [cctbxbb] git on BuildBot machines
by markus.gerstel＠diamond.ac.uk 26 Jul '15

26 Jul '15

Hi Aaron, Is there some documentation about the buildbot objects I could use to figure out a sensible way to determine whether git is available? I could of course just do try-run-catch... -Markus On 26 Jul 2015 16:35, Aaron Brewster <asbrewster(a)lbl.gov> wrote: Moving the cctbx_project directory to cctbx_project.old forced svn to get the latest version from scratch so buildbot at LBL has no versioning issues like Jenkins at Diamond does. Further, svn update on my local sources got the latest version, so I'm inclined to agree with Markus that that's a Jenkins issue. I installed git on the build nodes at LBL to accommodate the changes to bootstrap.py, however reconfig.sh still fails. This new line from r22623 and r22626 is the culprit: git_available = self.shell(command=['git', '--version'], haltOnFailure=False, quiet=True, silent=True).run() == 0 While this clearly works on Jenkins, when ran by buildbot, self.shell() is returning a buildbot shell object instead of a Builder shell object, so the .run call fails (not implemented). I'm out of time until this afternoon to look deeper. I've left the build bot server running using r22622 of bootstrap.py for now. -Aaron On Sun, Jul 26, 2015 at 7:00 AM, Nigel Moriarty <nwmoriarty(a)lbl.gov<mailto:[email protected]>> wrote: Aaron Recent changes to include git in bootstrap.py have broken the buildbot master (won't start) because git is not available on the VM. I don't have time before I fly to ACA, so please install git when you can. One reason I was hoping to see the buildbot website was because it has an interface to see all the commits to cctbx. This is likely on the buildbot master in some other format. It may be useful that I just moved the old cctbx_project to cctbx_project.old on all the builds. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov<http://CCI.LBL.gov> _______________________________________________ cctbxbb mailing list cctbxbb(a)phenix-online.org<mailto:[email protected]> http://phenix-online.org/mailman/listinfo/cctbxbb -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

2 1

lost cctbx commits
by Aaron Brewster 26 Jul '15

26 Jul '15

Hi folks, after more investigation I now agree we have parallel commits. The following commits have been lost, all done on July 15th: nwmoriatry: r22622 phyy-nx: r22623-4 tmmclark: r22625 olegsobolev, r22626-7, r22629 alyubimov: r22628 These revisions number have been reused by svn and are no longer valid. The authors should recommit their changes. -Aaron

2 2

git on BuildBot machines
by Nigel Moriarty 26 Jul '15

26 Jul '15

Aaron Recent changes to include git in bootstrap.py have broken the buildbot master (won't start) because git is not available on the VM. I don't have time before I fly to ACA, so please install git when you can. One reason I was hoping to see the buildbot website was because it has an interface to see all the commits to cctbx. This is likely on the buildbot master in some other format. It may be useful that I just moved the old cctbx_project to cctbx_project.old on all the builds. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

2 1

SVN is back on SourceForge
by Nigel Moriarty 26 Jul '15

26 Jul '15

Folks The return of SVN on SF has caused a few problems on the BuildBot but I moved the cctbx_project directory and forced some builds. I'm hoping things will progress but will check later tonight. There have been some strange error messages causing some emails to be send but I'm hoping things will settle soon. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

7 9

console
by Nigel Moriarty 26 Jul '15

26 Jul '15

I reverted the version of bootstrap.py on cci-vm-6 and got the attached console GUI. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

1 0

Re: [cctbxbb] after SourceForge awakens
by Graeme.Winter＠diamond.ac.uk 22 Jul '15

22 Jul '15

Hi Nigel We're thinking along the same lines moving xia2 across first then maybe dials, depending on how people feel. Moving all of it across in the longer term would work well. Thanks Graeme On 20 Jul 2015 20:42, Nigel Moriarty <nwmoriarty(a)lbl.gov> wrote: Folks I have not read the emails regarding the current SourceForge situation. However, we had been planning to move to github in the near future. SF has been very reliable so I don't think it was too much of pain given the long use we've had from them. It does, however, come at a time when we are trying to get out a major release of Phenix. To that end, it would be helpful if any commits were bug fixes only to minimise the risk of breaking to the codebase. We will be actively evaluating the options regarding to github after Phenix 1.10 is safely away... Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov<http://CCI.LBL.gov> -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

2 2

after SourceForge awakens
by Nigel Moriarty 20 Jul '15

20 Jul '15

Folks I have not read the emails regarding the current SourceForge situation. However, we had been planning to move to github in the near future. SF has been very reliable so I don't think it was too much of pain given the long use we've had from them. It does, however, come at a time when we are trying to get out a major release of Phenix. To that end, it would be helpful if any commits were bug fixes only to minimise the risk of breaking to the codebase. We will be actively evaluating the options regarding to github after Phenix 1.10 is safely away... Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

1 0

Re: [cctbxbb] List usage
by Graeme.Winter＠diamond.ac.uk 20 Jul '15

20 Jul '15

Hi Nigel Sensible however unknowable in advance that this is the behaviour & also who is on list! Sorry Graeme On 20 Jul 2015 18:13, Nigel Moriarty <nwmoriarty(a)lbl.gov> wrote: Folks To those of you on the cctbx list (and even those not), as moderator I have received over a dozen requests from the server. One cause of the problem is non-members posting to a members-only list. This is usually caused by people including the ccbx list in a long list of recipients. This leads to another problem. The list complains about too many recipients. I'm sure that some of the discussion regarding the current SourceForge situation has been garbled as a result. There is an easy solution. When sending to the list, include only the list in the recipients. Anybody who is interested should subscribe to the list. Non members such as David Waterman should be encouraged to join the list. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov<http://CCI.LBL.gov> -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

3 3

List usage
by Nigel Moriarty 20 Jul '15

20 Jul '15

Folks To those of you on the cctbx list (and even those not), as moderator I have received over a dozen requests from the server. One cause of the problem is non-members posting to a members-only list. This is usually caused by people including the ccbx list in a long list of recipients. This leads to another problem. The list complains about too many recipients. I'm sure that some of the discussion regarding the current SourceForge situation has been garbled as a result. There is an easy solution. When sending to the list, include only the list in the recipients. Anybody who is interested should subscribe to the list. Non members such as David Waterman should be encouraged to join the list. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

1 0

Building cctbx bundles without phenix.* dispatcher scripts
by Graeme.Winter＠diamond.ac.uk 02 Jul '15

02 Jul '15

Hi Folks Following on from various conversations going on here about programs in the default dials bundle which necessarily includes cctbx & lots of useful utilities in there, the question was asked why it includes bits of Phenix. In real life it does not include bits of phenix - they are bits of e.g. mmtbx which have dispatcher scripts which ask to be called phenix.xyz for example, as they are *also* used in phenix. Is there a way we can set the dispatcher prefix at the time of running libtbx.configure? That way you could have phenix.xyz or cctbx.xyz in other situations… then in the dials bundles we could make it clear that there are no bits of Phenix in there. Many thanks in advance, Graeme -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

3 2

bootstrap external dependencies
by markus.gerstel＠diamond.ac.uk 16 Jun '15

16 Jun '15

Good morning, last night we ran into a problem with some of the remaining external dependencies in the bootstrap script base install step. The sphinx package will currently download 11 files during its installation (list below). As with all other downloads I would like to be able to download these files beforehand and then pass them to our build systems directly, so that the subsequent builds are no longer dependant on network connectivity or pypi server reliability. I would like to propose a python-extra package for the bootstrap script, that checks the existence of a base_tmp/python_extra directory, and, if found, would install all python packages in that folder. This would be an easy facility to automatically build extra python packages (at DLS we already add a few extra packages, such as junit-xml, so this would actually simplify our build process), and would not affect any other bootstrap users. Alternatively, since the dependencies are fixed as they come from the Sphinx archive on the cci servers, we could package them up as well and put static build instructions into build_sphinx() in install_base_packages.py. Thoughts? -Markus The packages are: https://pypi.python.org/packages/source/J/Jinja2/Jinja2-2.7.3.tar.gz#md5=b9… https://pypi.python.org/packages/source/d/docutils/docutils-0.12.tar.gz#md5… https://pypi.python.org/packages/source/P/Pygments/Pygments-2.0.2.tar.gz#md… https://pypi.python.org/packages/source/M/MarkupSafe/MarkupSafe-0.23.tar.gz… https://pypi.python.org/packages/source/n/nose/nose-1.3.7.tar.gz#md5=4d3ad0… https://pypi.python.org/packages/source/p/pyparsing/pyparsing-2.0.3.tar.gz#… https://pypi.python.org/packages/source/t/tornado/tornado-4.2.tar.gz#md5=c5… https://pypi.python.org/packages/source/p/python-dateutil/python-dateutil-2… https://pypi.python.org/packages/source/c/certifi/certifi-2015.04.28.tar.gz… https://pypi.python.org/packages/source/b/backports.ssl_match_hostname/back… https://pypi.python.org/packages/source/s/six/six-1.9.0.tar.gz#md5=476881ef… -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

2 1

Race condition in bootstrap python installation
by markus.gerstel＠diamond.ac.uk 27 May '15

27 May '15

We have recently seen intermittent build failures with the bootstrap base installation at Diamond. These all occurred during the compilation of python and were usually of the form : gcc -pthread -DNDEBUG -g -fwrapv -O3 -Wall -Wstrict-prototypes -Wl,-rpath=\$ORIGIN/../lib Parser/acceler.o Parser/grammar1.o Parser/listnode.o Parser/node.o Parser/parser.o Parser/parsetok.o Parser/bitset.o Parser/metagrammar.o Parser/firstsets.o Parser/grammar.o Parser/pgen.o Objects/obmalloc.o Python/mysnprintf.o Python/pyctype.o Parser/tokenizer_pgen.o Parser/printgrammar.o Parser/pgenmain.o -lpthread -ldl -lutil -o Parser/pgen : Parser/node.o: file not recognized: File truncated : collect2: ld returned 1 exit status : make[1]: *** [Parser/pgen] Error 1 : make[1]: Leaving directory `/scratch/jenkins_slave/workspace/dials_bootstrap_platforms/compilationtarget/native/label/dials-ws154/build_dials/base_tmp/Python-2.7.8_cci' : make: *** [Include/graminit.h] Error 2 : make: *** Waiting for unfinished jobs.... Traceback (most recent call last): File "modules/cctbx_project/libtbx/auto_build/install_base_packages.py", line 1194, in <module> installer(args=sys.argv, log=sys.stdout) File "modules/cctbx_project/libtbx/auto_build/install_base_packages.py", line 184, in __init__ self.build_dependencies(packages=packages) File "modules/cctbx_project/libtbx/auto_build/install_base_packages.py", line 571, in build_dependencies getattr(self, 'build_%s'%i)() File "modules/cctbx_project/libtbx/auto_build/install_base_packages.py", line 622, in build_python self.call('make -j %s install'%(self.nproc), log=log, cwd=python_dir) File "modules/cctbx_project/libtbx/auto_build/install_base_packages.py", line 264, in call return call(args, log=log, verbose=self.verbose, **kwargs) File "/scratch/jenkins_slave/workspace/dials_bootstrap_platforms/compilationtarget/native/label/dials-ws154/build_dials/modules/cctbx_project/libtbx/auto_build/installer_utils.py", line 81, in call raise RuntimeError("Call to '%s' failed with exit code %d" % (args, rc)) RuntimeError: Call to 'make -j 4 install' failed with exit code 2 Other indicated errors are /usr/bin/ld: final link failed: File truncated or /usr/bin/ld: can not read symbols: File truncated I suspect that these errors are manifestations of a race condition in the python build process, which the bootstrap script now by default runs with a -j 4 parallel make. To test this we are now using --nproc=1 for the base installation step. We haven't seen these build failures since. I suggest we set the python compilation to never run with parallel make. Any other ideas? -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

2 2

Native python unittests for the libtbx testing framework
by markus.gerstel＠diamond.ac.uk 19 May '15

19 May '15

Dear cctbx developers and users, For a side-project of mine I experimented with native python unit tests (some information available on https://docs.python.org/2/library/unittest.html if you are not familiar with it). The python unittest framework has a couple of advantages over the libtbx testing world. I found that the two most immediate advantages are: Automated test discovery. There is no need to keep a complete list of test files in another python file, which is what we currently do in run_tests.py. Multiple test functions per python test file. At the moment we can run multiple tests via command line parameters to the python test files. This of course means that you need to keep a list of '(test file, parameter)' tuples in run_tests.py, and you need some boilerplate dispatcher in your test file. This can lead to two situations: you may have a number of tests with numeric parameters, and no one knows what the parameters stand for. One example of this can be found in DIALS, where tst_index.py is run with numeric parameters 1 to 4 and 7 to 15, but not 5 and 6. The alternative situation is that you end up with a massive test file, that tests the entire class under test, but figuring out what specifically went wrong is probably more time consuming than necessary. In contrast in Python unittests any function in the file that is named test_* will be identified and run as a separate test. I find that this automatically leads to smaller and thus more readable tests. I understand that libtbx has been developed before Python unittest was around, that there is a substantial amount of code around that relies on current libtbx behaviour, and that there is no pressing need to change anything. However I would like to be able to take advantage of the tools that are out there, so I wrote a function that uses Python unittest for test discovery, and can be placed in run_tests.py. With this function you can then use regular Python unittests and run them with either through libtbx, with the python unittest tools, or directly. In each case you end up with the test results reported in the way you would expect. What I would like to do is integrate this logic in libtbx directly, so that we can use it for all cctbx modules. Since it does not modify libtbx default behaviour and only becomes active after a change in the run_tests.py of the relevant module it should be fully backwards compatible with virtually no downsides. What do you think? -Markus run_tests.py previously: (..) tst_list = ( "$D/test/algorithms/profile_model/nave/tst_model.py", ) (..) run_tests.py new: (..) tst_list = ( "$D/test/algorithms/profile_model/nave/tst_model.py", ) + discover_unittests("dlstbx") (..) discover_unittests function: def discover_unittests(module, pattern='tst_*.py'): try: import inspect import os import sys import unittest except: return tuple([]) dist_dir = libtbx.env.dist_path(module) found_tests = unittest.defaultTestLoader.discover(dist_dir, pattern=pattern) def recursive_TestSuite_to_list(suite): list = [] for t in suite: if isinstance(t, unittest.TestSuite): list.extend(recursive_TestSuite_to_list(t)) elif isinstance(t, unittest.TestCase): module = t.__class__.__module__ if module == 'unittest.loader': # This indicates a loading error. # Regenerate file name and try to run file directly. path = t._testMethodName.replace('.', os.path.sep) list.append("$D/%s.py" % path) else: module = inspect.getsourcefile(sys.modules[module]) function = "%s.%s" % (t.__class__.__name__, t._testMethodName) list.append([module, function]) else: raise Exception("Unknown test object (%s)" % t) return list test_list = recursive_TestSuite_to_list(found_tests) return tuple(test_list) -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

3 2

Re: [cctbxbb] Native python unittests for the libtbx testing framework
by Jan Marten Simons 19 May '15

19 May '15

Am Freitag 15 Mai 2015 18:07:33 schrieb Pavel Afonine: > Hi Markus, > > lucky you, I wish I have time for side projects! > > I've been working on cctbx (and writing tests!) for the past 12 years > and can't name any problem using "libtbx testing world". Most tests are > written this way. Why I am not so keen to use an alternative? > - why introduce inconsistency for no obvious clear pressing reasons; > - I have no spare time to learn and get used to an alternative > framework (again, for no obvious clear pressing reason); > - some rare developers (mostly postdocs that come and go) used > Python test framework in the past on the code that I work too and that I > have to maintain when people are gone. I find it is an irritating > overhead for me dealing with these tests, so typically I bother to > re-write them to use libtbx tools. Hi Pavel, those are sound and valid reasons from your point of view. But please also consider this alternative view: Coming from other python projects people are likely to have experience with the python unit test framework. As cctbx is using its own testing functionality people might be put off from writing tests or at least have to overcome this additional barrier on entry. I'm a strong supporter of sticking/moving to standards like PEP0008 [1] or pip/whl* based installs as conforming to those helps people to quickly find their way into the code. * wouldn't it be great if one could simply tell people this: "To install cctbx simply type 'pip install cctbx' in your terminal."? [1] https://www.python.org/dev/peps/pep-0008/ With regards, Dipl. Phys. Jan M. Simons Institute of Crystallography RWTH Aachen University

4 3

Re: [cctbxbb] Fw: Build constraints in SConscript?
by Graeme.Winter＠diamond.ac.uk 15 May '15

15 May '15

Nigel If you export the environment variable I sent before before kicking off a build you should make fully portable binaries. We've been doing this in dials for a while. Best wishes Graeme On 15 May 2015 18:00, Nigel Moriarty <nwmoriarty(a)lbl.gov> wrote: Greame Did you try replacing 10.8 in the SConscript file with 10.7? Please do so and let me know if this works. I was working on getting the mechanism to be OS specific on the buildbot and bootstrap when Rob solved the problem independently. If you don't tell me if changing 10.8 to 10.7 works I will do something to get it working here and we can worry about your 2011 vintage OS next week. Cheers Nigel --- Nigel W. Moriarty Building 64R0246B, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov<http://CCI.LBL.gov> On Fri, May 15, 2015 at 2:31 AM, <Graeme.Winter(a)diamond.ac.uk<mailto:[email protected]>> wrote: Dear Rob Given that the tests are currently not working right anyway, and there are no build / deployment tests for testing builds on an older version of OS X than they are compiled on, this is an easy problem to get in to. It's also a collaborative project where we're all working hard on making things work. This will happen from time to time. I had thought the same environment variable based mechanism for the builds was already in place for PHENIX - am surprised it is not! So, no worries. Perhaps I came across more grumpy than I meant to below. Occurs to me it would be very handy to have one email address for all cctbx related developers where (someone) could ask (something like this) and get an answer perhaps suggesting a more optimum solution? Thoughts anyone? (lots of mail lists in send: list!) Thanks & best wishes Graeme -----Original Message----- From: R.D. Oeffner [mailto:[email protected]<mailto:[email protected]>] Sent: 15 May 2015 10:26 To: Winter, Graeme (DLSLtd,RAL,LSCI); cctbxbb(a)phenix-online.org<mailto:[email protected]>; dials-support(a)lists.sourceforge.net<mailto:[email protected]>; dials-dev(a)cci.lbl.gov<mailto:[email protected]>; Nigel W Moriarty Subject: Re: Fw: Build constraints in SConscript? Dear Graeme, I'm sorry for the trouble my change caused and the time taken to identify it. Ironically we had the same issue as you with Phenix not installing on anything lower than OSX 10.9. As nothing appeared to be specified in our build system to that effect my change was a quick fix to address the problem. It was genuinely well intended. Nigel, I defer to you for implementing the minimum OSX platform for Phenix builds. Rob > FROM: Graeme.Winter(a)Diamond.ac.uk<mailto:[email protected]> > SENT: Friday, May 15, 2015 9:09 AM > TO: Graeme.Winter(a)Diamond.ac.uk<mailto:[email protected]> ; cctbxbb(a)phenix-online.org<mailto:[email protected]> ; > robert(a)oeffner.net<mailto:[email protected]> > CC: dials-support(a)lists.sourceforge.net<mailto:[email protected]> ; dials-dev(a)cci.lbl.gov<mailto:[email protected]> > SUBJECT: RE: Build constraints in SConscript? > > [gw56@ws133 libtbx]$ svn commit -m "Reverting with extreme prejudice > hard coded 10.8 requirement, build no longer works on 10.7 and > earlier; please use ENV VAR method to achieve this kind of constraint; > reverted revision=22202" SConscript > > Sending SConscript > > Transmitting file data . > > Committed revision 22223. > > Please use MACOSX_DEPLOYMENT_TARGET=(version) locally for your > personal requirement, export this before kicking off bootstrap.py > > Best wishes Graeme > > ==================== DIFFS FOLLOW ==================== > > Revision: 22223 > http://sourceforge.net/p/cctbx/code/22223 [1] > Author: graeme_winter > Date: 2015-05-15 08:06:10 +0000 (Fri, 15 May 2015) > Log Message: > ----------- > Reverting with extreme prejudice hard coded 10.8 requirement, build no > longer works on 10.7 and earlier; please use ENV VAR method to achieve > this kind of constraint; reverted revision=22202 > > Modified Paths: > -------------- > trunk/libtbx/SConscript > > Modified: trunk/libtbx/SConscript > =================================================================== > --- trunk/libtbx/SConscript 2015-05-15 02:13:42 UTC (rev 22222) > +++ trunk/libtbx/SConscript 2015-05-15 08:06:10 UTC (rev 22223) > @@ -803,7 +803,7 @@ > env_etc.static_libraries = 1 > env_etc.static_bpl = 0 > > - link_flags = ["-w", "-mmacosx-version-min=10.8"] # suppress > "source/lib does not exist" warning > + link_flags = ["-w"] # suppress "source/lib does not exist" warning > if libtbx.env.build_options.force_32bit: > if (env_etc.gcc_version and env_etc.gcc_version >= 40201) or > env_etc.clang_version: > link_flags.extend(["-arch", "i386"]) > @@ -811,8 +811,7 @@ > env_etc.c_link = "cc" > env_etc.ccflags_base = [ > "-fPIC", > - "-fno-strict-aliasing", > - "-mmacosx-version-min=10.8"] > + "-fno-strict-aliasing"] > if env_etc.clang_version: > setup_clang_warning(env_etc, libtbx.env.build_options.warning_level) > else: > @@ -828,7 +827,7 @@ > env_etc.ccflags_base.extend(["-no-cpp-precomp"]) > if (env_etc.gcc_version < 40201): > env_etc.ccflags_base.append("-Wno-long-double") > - env_etc.cxxflags_base = ["-mmacosx-version-min=10.8"] > + env_etc.cxxflags_base = [] > if env_etc.clang_version is None and env_etc.gcc_version < 40000: > env_etc.cxxflags_base.append("-fcoalesce-templates") > env_etc.cxxflags_base.append("-DBOOST_ALL_NO_LIB") > @@ -861,11 +860,10 @@ > if env_etc.apple_gcc_builds.gcc < 5646: > # fixed on 10.6 (Snow Leopard) whose Dev Tools start with that build > opts.insert(0, "-gstabs+") > - env_etc.shlinkflags = ["-mmacosx-version-min=10.8"] > + env_etc.shlinkflags = [] > env_etc.shlinkflags_bpl = [ > "-w", # suppress "source/lib does not exist" warning > - "-bundle", "-mmacosx-version-min=10.8", > - "-undefined", "dynamic_lookup"] > + "-bundle", "-undefined", "dynamic_lookup"] > if libtbx.env.build_options.force_32bit: > if (env_etc.gcc_version and env_etc.gcc_version >= 40201) or > env_etc.clang_version: > env_etc.ccflags_base.extend(["-arch", "i386"]) > > FROM: Graeme.Winter(a)diamond.ac.uk<mailto:[email protected]> [mailto:[email protected]<mailto:[email protected]>] > > SENT: 15 May 2015 09:01 > TO: cctbxbb(a)phenix-online.org<mailto:[email protected]>; robert(a)oeffner.net<mailto:[email protected]> > CC: dials-support(a)lists.sourceforge.net<mailto:[email protected]>; dials-dev(a)cci.lbl.gov<mailto:[email protected]> > SUBJECT: Build constraints in SConscript? > > Hi Folks > > A while back we worked on making DIALS work right built on 10.10 but > executed on 10.6 or later – this is very useful as lots of people > have 10.6/7 macs & are not keen to update. This is done by the very > flexible mechanism of exporting an environment variable prior to > compilation > > Then this commit appears > > env_etc.static_bpl = 0 > @@ -802,7 +803,7 @@ > env_etc.static_libraries = 1 > env_etc.static_bpl = 0 > > - link_flags = ["-w"] # suppress "source/lib does not exist" warning > + link_flags = ["-w", "-mmacosx-version-min=10.8"] # suppress > "source/lib does not exist" warning > if libtbx.env.build_options.force_32bit: > if (env_etc.gcc_version and env_etc.gcc_version >= 40201) or > env_etc.clang_version: > link_flags.extend(["-arch", "i386"]) > @@ -810,7 +811,8 @@ > env_etc.c_link = "cc" > env_etc.ccflags_base = [ > "-fPIC", > - "-fno-strict-aliasing"] > + "-fno-strict-aliasing", > + "-mmacosx-version-min=10.8"] > if env_etc.clang_version: > setup_clang_warning(env_etc, libtbx.env.build_options.warning_level) > else: > @@ -826,7 +828,7 @@ > env_etc.ccflags_base.extend(["-no-cpp-precomp"]) > if (env_etc.gcc_version < 40201): > env_etc.ccflags_base.append("-Wno-long-double") > - env_etc.cxxflags_base = [] > + env_etc.cxxflags_base = ["-mmacosx-version-min=10.8"] > if env_etc.clang_version is None and env_etc.gcc_version < 40000: > env_etc.cxxflags_base.append("-fcoalesce-templates") > env_etc.cxxflags_base.append("-DBOOST_ALL_NO_LIB") > @@ -859,10 +861,10 @@ > > to > > Modified Paths: > -------------- > trunk/libtbx/SConscript > > and now our build no longer works on 10.7. This is *REALLY* annoying. > The head of the commit message follows below. > > Please could someone fix this? The environment variable method is > *FAR* better, works for the dependencies and also allows dials to work > on older machines. You broke our build. Before this it worked fine. > > (we can’t automate this test as we are not supposed to deploy out of > support machines on lab network, so this was missed) > > Thanks Graeme > > EFFNER > > to cctbx-cvs > > May 13 > > Revision: 22202 > http://sourceforge.net/p/cctbx/code/22202 [2] > Author: oeffner > Date: 2015-05-13 15:48:24 +0000 (Wed, 13 May 2015) > Log Message: > ----------- > ensure installers can run on MacOSX 10.8 or higher > > -- > > This e-mail and any attachments may contain confidential, copyright > and or privileged material, and are for the use of the intended > addressee only. If you are not the intended addressee or an authorised > recipient of the addressee please notify us of receipt by returning > the e-mail and do not use, copy, retain, distribute or disclose the > information in or attached to the e-mail. > Any opinions expressed within this e-mail are those of the individual > and not necessarily of Diamond Light Source Ltd. > Diamond Light Source Ltd. cannot guarantee that this e-mail or any > attachments are free from viruses and we cannot accept liability for > any damage which you may sustain as a result of software viruses which > may be transmitted in or with the message. > Diamond Light Source Limited (company no. 4375679). Registered in > England and Wales with its registered office at Diamond House, Harwell > Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United > Kingdom > > No virus found in this message. > Checked by AVG - www.avg.com<http://www.avg.com> [3] > Version: 2015.0.5941 / Virus Database: 4342/9780 - Release Date: > 05/15/15 > > Links: > ------ > [1] http://sourceforge.net/p/cctbx/code/22223 > [2] http://sourceforge.net/p/cctbx/code/22202 > [3] http://www.avg.com -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

1 0

Re: [cctbxbb] Fw: Build constraints in SConscript?
by Graeme.Winter＠diamond.ac.uk 15 May '15

15 May '15

Dear Rob Given that the tests are currently not working right anyway, and there are no build / deployment tests for testing builds on an older version of OS X than they are compiled on, this is an easy problem to get in to. It's also a collaborative project where we're all working hard on making things work. This will happen from time to time. I had thought the same environment variable based mechanism for the builds was already in place for PHENIX - am surprised it is not! So, no worries. Perhaps I came across more grumpy than I meant to below. Occurs to me it would be very handy to have one email address for all cctbx related developers where (someone) could ask (something like this) and get an answer perhaps suggesting a more optimum solution? Thoughts anyone? (lots of mail lists in send: list!) Thanks & best wishes Graeme -----Original Message----- From: R.D. Oeffner [mailto:[email protected]] Sent: 15 May 2015 10:26 To: Winter, Graeme (DLSLtd,RAL,LSCI); cctbxbb(a)phenix-online.org; dials-support(a)lists.sourceforge.net; dials-dev(a)cci.lbl.gov; Nigel W Moriarty Subject: Re: Fw: Build constraints in SConscript? Dear Graeme, I'm sorry for the trouble my change caused and the time taken to identify it. Ironically we had the same issue as you with Phenix not installing on anything lower than OSX 10.9. As nothing appeared to be specified in our build system to that effect my change was a quick fix to address the problem. It was genuinely well intended. Nigel, I defer to you for implementing the minimum OSX platform for Phenix builds. Rob > FROM: Graeme.Winter(a)Diamond.ac.uk > SENT: Friday, May 15, 2015 9:09 AM > TO: Graeme.Winter(a)Diamond.ac.uk ; cctbxbb(a)phenix-online.org ; > robert(a)oeffner.net > CC: dials-support(a)lists.sourceforge.net ; dials-dev(a)cci.lbl.gov > SUBJECT: RE: Build constraints in SConscript? > > [gw56@ws133 libtbx]$ svn commit -m "Reverting with extreme prejudice > hard coded 10.8 requirement, build no longer works on 10.7 and > earlier; please use ENV VAR method to achieve this kind of constraint; > reverted revision=22202" SConscript > > Sending SConscript > > Transmitting file data . > > Committed revision 22223. > > Please use MACOSX_DEPLOYMENT_TARGET=(version) locally for your > personal requirement, export this before kicking off bootstrap.py > > Best wishes Graeme > > ==================== DIFFS FOLLOW ==================== > > Revision: 22223 > http://sourceforge.net/p/cctbx/code/22223 [1] > Author: graeme_winter > Date: 2015-05-15 08:06:10 +0000 (Fri, 15 May 2015) > Log Message: > ----------- > Reverting with extreme prejudice hard coded 10.8 requirement, build no > longer works on 10.7 and earlier; please use ENV VAR method to achieve > this kind of constraint; reverted revision=22202 > > Modified Paths: > -------------- > trunk/libtbx/SConscript > > Modified: trunk/libtbx/SConscript > =================================================================== > --- trunk/libtbx/SConscript 2015-05-15 02:13:42 UTC (rev 22222) > +++ trunk/libtbx/SConscript 2015-05-15 08:06:10 UTC (rev 22223) > @@ -803,7 +803,7 @@ > env_etc.static_libraries = 1 > env_etc.static_bpl = 0 > > - link_flags = ["-w", "-mmacosx-version-min=10.8"] # suppress > "source/lib does not exist" warning > + link_flags = ["-w"] # suppress "source/lib does not exist" warning > if libtbx.env.build_options.force_32bit: > if (env_etc.gcc_version and env_etc.gcc_version >= 40201) or > env_etc.clang_version: > link_flags.extend(["-arch", "i386"]) > @@ -811,8 +811,7 @@ > env_etc.c_link = "cc" > env_etc.ccflags_base = [ > "-fPIC", > - "-fno-strict-aliasing", > - "-mmacosx-version-min=10.8"] > + "-fno-strict-aliasing"] > if env_etc.clang_version: > setup_clang_warning(env_etc, libtbx.env.build_options.warning_level) > else: > @@ -828,7 +827,7 @@ > env_etc.ccflags_base.extend(["-no-cpp-precomp"]) > if (env_etc.gcc_version < 40201): > env_etc.ccflags_base.append("-Wno-long-double") > - env_etc.cxxflags_base = ["-mmacosx-version-min=10.8"] > + env_etc.cxxflags_base = [] > if env_etc.clang_version is None and env_etc.gcc_version < 40000: > env_etc.cxxflags_base.append("-fcoalesce-templates") > env_etc.cxxflags_base.append("-DBOOST_ALL_NO_LIB") > @@ -861,11 +860,10 @@ > if env_etc.apple_gcc_builds.gcc < 5646: > # fixed on 10.6 (Snow Leopard) whose Dev Tools start with that build > opts.insert(0, "-gstabs+") > - env_etc.shlinkflags = ["-mmacosx-version-min=10.8"] > + env_etc.shlinkflags = [] > env_etc.shlinkflags_bpl = [ > "-w", # suppress "source/lib does not exist" warning > - "-bundle", "-mmacosx-version-min=10.8", > - "-undefined", "dynamic_lookup"] > + "-bundle", "-undefined", "dynamic_lookup"] > if libtbx.env.build_options.force_32bit: > if (env_etc.gcc_version and env_etc.gcc_version >= 40201) or > env_etc.clang_version: > env_etc.ccflags_base.extend(["-arch", "i386"]) > > FROM: Graeme.Winter(a)diamond.ac.uk [mailto:[email protected]] > > SENT: 15 May 2015 09:01 > TO: cctbxbb(a)phenix-online.org; robert(a)oeffner.net > CC: dials-support(a)lists.sourceforge.net; dials-dev(a)cci.lbl.gov > SUBJECT: Build constraints in SConscript? > > Hi Folks > > A while back we worked on making DIALS work right built on 10.10 but > executed on 10.6 or later – this is very useful as lots of people > have 10.6/7 macs & are not keen to update. This is done by the very > flexible mechanism of exporting an environment variable prior to > compilation > > Then this commit appears > > env_etc.static_bpl = 0 > @@ -802,7 +803,7 @@ > env_etc.static_libraries = 1 > env_etc.static_bpl = 0 > > - link_flags = ["-w"] # suppress "source/lib does not exist" warning > + link_flags = ["-w", "-mmacosx-version-min=10.8"] # suppress > "source/lib does not exist" warning > if libtbx.env.build_options.force_32bit: > if (env_etc.gcc_version and env_etc.gcc_version >= 40201) or > env_etc.clang_version: > link_flags.extend(["-arch", "i386"]) > @@ -810,7 +811,8 @@ > env_etc.c_link = "cc" > env_etc.ccflags_base = [ > "-fPIC", > - "-fno-strict-aliasing"] > + "-fno-strict-aliasing", > + "-mmacosx-version-min=10.8"] > if env_etc.clang_version: > setup_clang_warning(env_etc, libtbx.env.build_options.warning_level) > else: > @@ -826,7 +828,7 @@ > env_etc.ccflags_base.extend(["-no-cpp-precomp"]) > if (env_etc.gcc_version < 40201): > env_etc.ccflags_base.append("-Wno-long-double") > - env_etc.cxxflags_base = [] > + env_etc.cxxflags_base = ["-mmacosx-version-min=10.8"] > if env_etc.clang_version is None and env_etc.gcc_version < 40000: > env_etc.cxxflags_base.append("-fcoalesce-templates") > env_etc.cxxflags_base.append("-DBOOST_ALL_NO_LIB") > @@ -859,10 +861,10 @@ > > to > > Modified Paths: > -------------- > trunk/libtbx/SConscript > > and now our build no longer works on 10.7. This is *REALLY* annoying. > The head of the commit message follows below. > > Please could someone fix this? The environment variable method is > *FAR* better, works for the dependencies and also allows dials to work > on older machines. You broke our build. Before this it worked fine. > > (we can’t automate this test as we are not supposed to deploy out of > support machines on lab network, so this was missed) > > Thanks Graeme > > EFFNER > > to cctbx-cvs > > May 13 > > Revision: 22202 > http://sourceforge.net/p/cctbx/code/22202 [2] > Author: oeffner > Date: 2015-05-13 15:48:24 +0000 (Wed, 13 May 2015) > Log Message: > ----------- > ensure installers can run on MacOSX 10.8 or higher > > -- > > This e-mail and any attachments may contain confidential, copyright > and or privileged material, and are for the use of the intended > addressee only. If you are not the intended addressee or an authorised > recipient of the addressee please notify us of receipt by returning > the e-mail and do not use, copy, retain, distribute or disclose the > information in or attached to the e-mail. > Any opinions expressed within this e-mail are those of the individual > and not necessarily of Diamond Light Source Ltd. > Diamond Light Source Ltd. cannot guarantee that this e-mail or any > attachments are free from viruses and we cannot accept liability for > any damage which you may sustain as a result of software viruses which > may be transmitted in or with the message. > Diamond Light Source Limited (company no. 4375679). Registered in > England and Wales with its registered office at Diamond House, Harwell > Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United > Kingdom > > No virus found in this message. > Checked by AVG - www.avg.com [3] > Version: 2015.0.5941 / Virus Database: 4342/9780 - Release Date: > 05/15/15 > > Links: > ------ > [1] http://sourceforge.net/p/cctbx/code/22223 > [2] http://sourceforge.net/p/cctbx/code/22202 > [3] http://www.avg.com -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

3 2

Build constraints in SConscript?
by Graeme.Winter＠diamond.ac.uk 15 May '15

15 May '15

Hi Folks A while back we worked on making DIALS work right built on 10.10 but executed on 10.6 or later - this is very useful as lots of people have 10.6/7 macs & are not keen to update. This is done by the very flexible mechanism of exporting an environment variable prior to compilation Then this commit appears env_etc.static_bpl = 0 @@ -802,7 +803,7 @@ env_etc.static_libraries = 1 env_etc.static_bpl = 0 - link_flags = ["-w"] # suppress "source/lib does not exist" warning + link_flags = ["-w", "-mmacosx-version-min=10.8"] # suppress "source/lib does not exist" warning if libtbx.env.build_options.force_32bit: if (env_etc.gcc_version and env_etc.gcc_version >= 40201) or env_etc.clang_version: link_flags.extend(["-arch", "i386"]) @@ -810,7 +811,8 @@ env_etc.c_link = "cc" env_etc.ccflags_base = [ "-fPIC", - "-fno-strict-aliasing"] + "-fno-strict-aliasing", + "-mmacosx-version-min=10.8"] if env_etc.clang_version: setup_clang_warning(env_etc, libtbx.env.build_options.warning_level) else: @@ -826,7 +828,7 @@ env_etc.ccflags_base.extend(["-no-cpp-precomp"]) if (env_etc.gcc_version < 40201): env_etc.ccflags_base.append("-Wno-long-double") - env_etc.cxxflags_base = [] + env_etc.cxxflags_base = ["-mmacosx-version-min=10.8"] if env_etc.clang_version is None and env_etc.gcc_version < 40000: env_etc.cxxflags_base.append("-fcoalesce-templates") env_etc.cxxflags_base.append("-DBOOST_ALL_NO_LIB") @@ -859,10 +861,10 @@ to Modified Paths: -------------- trunk/libtbx/SConscript and now our build no longer works on 10.7. This is *really* annoying. The head of the commit message follows below. Please could someone fix this? The environment variable method is *far* better, works for the dependencies and also allows dials to work on older machines. You broke our build. Before this it worked fine. (we can't automate this test as we are not supposed to deploy out of support machines on lab network, so this was missed) Thanks Graeme effner to cctbx-cvs [https://ssl.gstatic.com/bt/C3341AA7A1A076756462EE2E5CD71C11/2x/ic_expand_sm…] May 13 Revision: 22202 http://sourceforge.net/p/cctbx/code/22202 Author: oeffner Date: 2015-05-13 15:48:24 +0000 (Wed, 13 May 2015) Log Message: ----------- ensure installers can run on MacOSX 10.8 or higher -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

1 1

Does cctbx have an easy to access spherical harmonic table?
by Graeme.Winter＠diamond.ac.uk 10 May '15

10 May '15

Hi Folks, Looked and something is used from boost but they don’t appear to be clearly wrapped to Python. in scitbx.math.nss_spherical_harmonics found nearly what I was looking for but it seems to be for some other purpose & not really do what I want (and needs mystery things in constructor….) >>> _sh = sh(2, 1) Traceback (most recent call last): File "<stdin>", line 1, in <module> Boost.Python.ArgumentError: Python argument types in nss_spherical_harmonics.__init__(nss_spherical_harmonics, int, int) did not match C++ signature: __init__(_object*, int l_max, int mangle, scitbx::math::zernike::log_factorial_generator<double> lgf) Any clues would be welcome, else wise most sensible thing seems to be to wrap up to Python the boost spherical harmonic code… Thanks Graeme -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

3 3

bin data by a Miller index
by Mooers, Blaine H.M. (HSC) 24 Apr '15

24 Apr '15

Dear cctbxbb: I have a simple question. I have a data set with a strong off origin Patterson peak (0,0,0.11). I want to plot the average I/sig per zone l = n. I expect to see enhanced values at l=9n. How do you bin data by the L Miller index in iotbx? Best regards, Blaine Blaine Mooers, Ph.D. Assistant Professor Director of the Laboratory of Biomolecular Structure and Function Department of Biochemistry and Molecular Biology University of Oklahoma Health Sciences Center S.L. Young Biomedical Research Center Rm. 466 Shipping address: 975 NE 10th Street, BRC 466 Oklahoma City, OK 73104-5419 Letter address: P.O. Box 26901, BRC 466 Oklahoma City, OK 73190 office: (405) 271-8300 lab: (405) 271-8313 fax: (405) 271-3910 e-mail: blaine-mooers(a)ouhsc.edu Faculty webpage: http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/… Small Angle Scattering webpage: http://www.oumedicine.com/docs/default-source/ad-biochemistry-workfiles/sma… X-ray lab webpage: http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/…

2 1

scitbx test crashing on mac
by markus.gerstel＠diamond.ac.uk 14 Apr '15

14 Apr '15

Good morning, The test scitbx.rigid_body.proto.tst_singular has been failing consistently on our MacOS 10.10 system for a day now. Last known good svn rev. is 21989. It passes on the linux systems. Apologies if this is not the right place to report scitbx problems to. -Markus Stacktrace 11 Python 0x0000000100010d03 PyObject_Call + 99 10 libboost_python.dylib 0x0000000101a0f893 boost::python::objects::function_call(_object*, _object*, _object*) + 83 9 libboost_python.dylib 0x0000000101a147f1 boost::python::handle_exception_impl(boost::function0<void>) + 81 8 libboost_python.dylib 0x0000000101a0fe5a boost::detail::function::void_function_ref_invoker0<boost::python::objects::(anonymous namespace)::bind_return, void>::invoke(boost::detail::function::function_buffer&) + 26 7 libboost_python.dylib 0x0000000101a0db6a boost::python::objects::function::call(_object*, _object*) const + 826 6 scitbx_linalg_ext.so 0x000000010518b521 boost::python::objects::caller_py_function_impl<boost::python::detail::caller<scitbx::af::shared<double> (scitbx::matrix::eigensystem::real_symmetric<double>::*)() const, boost::python::default_call_policies, boost::mpl::vector2<scitbx::af::shared<double>, scitbx::matrix::eigensystem::real_symmetric<double>&> > >::operator()(_object*, _object*) + 65 5 scitbx_linalg_ext.so 0x000000010518b6be _object* boost::python::detail::invoke<boost::python::to_python_value<scitbx::af::shared<double> const&>, scitbx::af::shared<double> (scitbx::matrix::eigensystem::real_symmetric<double>::*)() const, boost::python::arg_from_python<scitbx::matrix::eigensystem::real_symmetric<double>&> >(boost::python::detail::invoke_tag_<false, true>, boost::python::to_python_value<scitbx::af::shared<double> const&> const&, scitbx::af::shared<double> (scitbx::matrix::eigensystem::real_symmetric<double>::*&)() const, boost::python::arg_from_python<scitbx::matrix::eigensystem::real_symmetric<double>&>&) + 46 4 ??? 0x000000010183fc20 0x0 + 4320394272 3 libsystem_platform.dylib 0x00007fff86f16f1a _sigtramp + 26 2 boost_python_meta_ext.so 0x00000001005bdf80 initboost_python_meta_ext + 0 Floating-point error (Python and libc call stacks above) This crash may be due to a problem in any imported Python module, including modules which are not part of the cctbx project. To disable the traps leading to this message, define these environment variables (e.g. assign the value 1): BOOST_ADAPTBX_FPE_DEFAULT BOOST_ADAPTBX_SIGNALS_DEFAULT This will NOT solve the problem, just mask it, but may allow you to proceed in case it is not critical. Standard Error show_stack(1): /Users/dlshudson/jenkins_slave/workspace/cctbx_tests_platforms/label/dials-mac-mini/build_dials/modules/cctbx_project/scitbx/rigid_body/proto/featherstone.py(38) generalized_inverse show_stack(2): /Users/dlshudson/jenkins_slave/workspace/cctbx_tests_platforms/label/dials-mac-mini/build_dials/modules/cctbx_project/scitbx/rigid_body/proto/featherstone.py(373) FDab show_stack(3): /Users/dlshudson/jenkins_slave/workspace/cctbx_tests_platforms/label/dials-mac-mini/build_dials/modules/cctbx_project/scitbx/rigid_body/proto/test_simulation.py(28) energies_and_accelerations_update show_stack(4): /Users/dlshudson/jenkins_slave/workspace/cctbx_tests_platforms/label/dials-mac-mini/build_dials/modules/cctbx_project/scitbx/rigid_body/proto/test_simulation.py(16) __init__ show_stack(5): /Users/dlshudson/jenkins_slave/workspace/cctbx_tests_platforms/label/dials-mac-mini/build_dials/modules/cctbx_project/scitbx/rigid_body/proto/tst_singular.py(72) exercise_six_dof show_stack(6): /Users/dlshudson/jenkins_slave/workspace/cctbx_tests_platforms/label/dials-mac-mini/build_dials/modules/cctbx_project/scitbx/rigid_body/proto/tst_singular.py(146) run show_stack(7): /Users/dlshudson/jenkins_slave/workspace/cctbx_tests_platforms/label/dials-mac-mini/build_dials/modules/cctbx_project/scitbx/rigid_body/proto/tst_singular.py(162) <module> libc backtrace (43 frames, most recent call last): 44 ??? 0x0000000000000003 0x0 + 3 43 Python 0x0000000100000d71 Python + 3441 42 Python 0x0000000100000e58 Python + 3672 41 Python 0x00000001000edd44 Py_Main + 3076 40 Python 0x00000001000d64a7 PyRun_SimpleFileExFlags + 711 39 Python 0x00000001000d6984 PyRun_FileExFlags + 164 38 Python 0x00000001000ad596 PyEval_EvalCode + 54 37 Python 0x00000001000adc22 PyEval_EvalCodeEx + 1666 36 Python 0x00000001000b179f PyEval_EvalFrameEx + 14111 35 Python 0x00000001000b5556 fast_function + 118 34 Python 0x00000001000adc22 PyEval_EvalCodeEx + 1666 33 Python 0x00000001000b179f PyEval_EvalFrameEx + 14111 32 Python 0x00000001000b5556 fast_function + 118 31 Python 0x00000001000adc22 PyEval_EvalCodeEx + 1666 30 Python 0x00000001000b295b PyEval_EvalFrameEx + 18651 29 Python 0x0000000100010d03 PyObject_Call + 99 28 Python 0x0000000100069e23 type_call + 339 27 Python 0x000000010006fccd slot_tp_init + 141 26 Python 0x0000000100010d03 PyObject_Call + 99 25 Python 0x000000010001e207 instancemethod_call + 247 24 Python 0x0000000100010d03 PyObject_Call + 99 23 Python 0x0000000100036a6c function_call + 364 22 Python 0x00000001000adc22 PyEval_EvalCodeEx + 1666 21 Python 0x00000001000b179f PyEval_EvalFrameEx + 14111 20 Python 0x00000001000b5556 fast_function + 118 19 Python 0x00000001000adc22 PyEval_EvalCodeEx + 1666 18 Python 0x00000001000b179f PyEval_EvalFrameEx + 14111 17 Python 0x00000001000b5556 fast_function + 118 16 Python 0x00000001000adc22 PyEval_EvalCodeEx + 1666 15 Python 0x00000001000b179f PyEval_EvalFrameEx + 14111 14 Python 0x00000001000b5556 fast_function + 118 13 Python 0x00000001000adc22 PyEval_EvalCodeEx + 1666 12 Python 0x00000001000b295b PyEval_EvalFrameEx + 18651 11 Python 0x0000000100010d03 PyObject_Call + 99 10 libboost_python.dylib 0x0000000101a0f893 boost::python::objects::function_call(_object*, _object*, _object*) + 83 9 libboost_python.dylib 0x0000000101a147f1 boost::python::handle_exception_impl(boost::function0<void>) + 81 8 libboost_python.dylib 0x0000000101a0fe5a boost::detail::function::void_function_ref_invoker0<boost::python::objects::(anonymous namespace)::bind_return, void>::invoke(boost::detail::function::function_buffer&) + 26 7 libboost_python.dylib 0x0000000101a0db6a boost::python::objects::function::call(_object*, _object*) const + 826 6 scitbx_linalg_ext.so 0x000000010518b521 boost::python::objects::caller_py_function_impl<boost::python::detail::caller<scitbx::af::shared<double> (scitbx::matrix::eigensystem::real_symmetric<double>::*)() const, boost::python::default_call_policies, boost::mpl::vector2<scitbx::af::shared<double>, scitbx::matrix::eigensystem::real_symmetric<double>&> > >::operator()(_object*, _object*) + 65 5 scitbx_linalg_ext.so 0x000000010518b6be _object* boost::python::detail::invoke<boost::python::to_python_value<scitbx::af::shared<double> const&>, scitbx::af::shared<double> (scitbx::matrix::eigensystem::real_symmetric<double>::*)() const, boost::python::arg_from_python<scitbx::matrix::eigensystem::real_symmetric<double>&> >(boost::python::detail::invoke_tag_<false, true>, boost::python::to_python_value<scitbx::af::shared<double> const&> const&, scitbx::af::shared<double> (scitbx::matrix::eigensystem::real_symmetric<double>::*&)() const, boost::python::arg_from_python<scitbx::matrix::eigensystem::real_symmetric<double>&>&) + 46 4 ??? 0x000000010183fc20 0x0 + 4320394272 3 libsystem_platform.dylib 0x00007fff86f16f1a _sigtramp + 26 2 boost_python_meta_ext.so 0x00000001005bdf80 initboost_python_meta_ext + 0 Floating-point error (Python and libc call stacks above) This crash may be due to a problem in any imported Python module, including modules which are not part of the cctbx project. To disable the traps leading to this message, define these environment variables (e.g. assign the value 1): BOOST_ADAPTBX_FPE_DEFAULT BOOST_ADAPTBX_SIGNALS_DEFAULT This will NOT solve the problem, just mask it, but may allow you to proceed in case it is not critical. -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

5 9

bootstrap script broken - more rotamer goodness
by markus.gerstel＠diamond.ac.uk 08 Apr '15

08 Apr '15

Hi, We received an error report from a dials user that he could not install dials from source. This appears to be caused by the mmtbx.rebuild_rotarama_cache command run after the compilation, which has been introduced in http://sourceforge.net/p/cctbx/code/21921/ I guess this needs either to be run conditional on the library being installed or be changed to fail gracefully. -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

2 3

Re: [cctbxbb] [Dials-support] DIALS source tarball
by Graeme.Winter＠diamond.ac.uk 08 Apr '15

08 Apr '15

Sadly this also does not fix anything :o( not sure why this was not flagged when I configured chem_data... libtbx.python "/Users/graeme/svn/cctbx/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py" [FAIL] Time: 6.44 Return code: 1 OKs: 0 Standard error: Traceback (most recent call last): File "/Users/graeme/svn/cctbx/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 866, in <module> exercise_all(sys.argv[1:]) File "/Users/graeme/svn/cctbx/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 862, in exercise_all exercise_na_restraints_output_to_geo(verbose=verbose) File "/Users/graeme/svn/cctbx/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 818, in exercise_na_restraints_output_to_geo log=out2) File "/Users/graeme/svn/cctbx/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 5274, in run nonbonded_distance_threshold=nonbonded_distance_threshold) File "/Users/graeme/svn/cctbx/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 4952, in geometry_restraints_manager ss_manager.initialize(log=self.log) File "/Users/graeme/svn/cctbx/modules/cctbx_project/mmtbx/secondary_structure/__init__.py", line 280, in initialize self.find_automatically(log=log) File "/Users/graeme/svn/cctbx/modules/cctbx_project/mmtbx/secondary_structure/__init__.py", line 313, in find_automatically self.sec_str_from_pdb_file = self.find_sec_str(log=log) File "/Users/graeme/svn/cctbx/modules/cctbx_project/mmtbx/secondary_structure/__init__.py", line 369, in find_sec_str (records, stderr) = run_ksdssp_direct(pdb_str) File "/Users/graeme/svn/cctbx/modules/cctbx_project/mmtbx/secondary_structure/__init__.py", line 728, in run_ksdssp_direct exe_path = get_ksdssp_exe_path() File "/Users/graeme/svn/cctbx/modules/cctbx_project/mmtbx/secondary_structure/__init__.py", line 709, in get_ksdssp_exe_path raise RuntimeError("ksdssp module is not configured") RuntimeError: ksdssp module is not configured On 8 Apr 2015, at 11:02, <richard.gildea(a)diamond.ac.uk<mailto:[email protected]>> <richard.gildea(a)diamond.ac.uk<mailto:[email protected]>> wrote: $ du -h --max-depth=0 chem_data 1.6G chem_data Not sure we really want to include this in the dials builds, just to make one test happy, especially when we have no use for any of the monomer library functionality in dials. Cheers, Richard ________________________________ From: Graeme Winter [graeme.winter(a)gmail.com<mailto:[email protected]>] Sent: 08 April 2015 10:58 To: Gildea, Richard (DLSLtd,RAL,LSCI); Gerstel, Markus (DLSLtd,RAL,LSCI); asbrewster(a)lbl.gov<mailto:[email protected]>; cctbxbb(a)phenix-online.org<mailto:[email protected]> Cc: dials-support(a)lists.sourceforge.net<mailto:[email protected]> Subject: Re: [Dials-support] [cctbxbb] DIALS source tarball can we add this to the dials build through some kind of tarball download which does not need a cci account? Thanks graeme On Wed, Apr 8, 2015 at 10:52 AM <richard.gildea(a)diamond.ac.uk<mailto:[email protected]><mailto:[email protected]>> wrote: Hi Markus, I agree that it would be better if the tests would either work gracefully with CCP4 monomer library, or (possibly better?) only run if chem_data is available. In the latter case, a simple libtbx.env.has_module("chem_data") could be used in the test to check whether chem_data is available. As a workaround, we developers should be able to add the chem_data repository to our sources after which the tests should pick up the correct version of the monomer library: $ svn co svn+ssh://[email protected]/chem_data/trunk<http://[email protected]/chem_data/trunk> chem_data $ libtbx.configure chem_data Cheers, Richard ________________________________________ From: Gerstel, Markus (DLSLtd,RAL,LSCI) Sent: 08 April 2015 09:33 To: Gildea, Richard (DLSLtd,RAL,LSCI); asbrewster(a)lbl.gov<mailto:[email protected]><mailto:[email protected]>; cctbxbb(a)phenix-online.org<mailto:[email protected]><mailto:[email protected]> Cc: dials-support(a)lists.sourceforge.net<mailto:[email protected]><mailto:[email protected]> Subject: RE: [Dials-support] [cctbxbb] DIALS source tarball Hi Richard, I think you've found it. I have unset CLIBD_MON, and now the test skips cleanly. Of course this also means that users should not run cctbx tests on their machines... Is there no central 'mmtbx_skip_test_if_chem_data_db_missing' function, that just goes 'prints "Skip this test"; exit' if the library isn't present? Or a boolean _is_available() function if you prefer. Either would resolve this problem as well as the current untestability of mmtbx. -Markus -----Original Message----- From: Gildea, Richard (DLSLtd,RAL,LSCI) Sent: 08 April 2015 09:15 To: Gerstel, Markus (DLSLtd,RAL,LSCI); asbrewster(a)lbl.gov<mailto:[email protected]><mailto:[email protected]>; cctbxbb(a)phenix-online.org<mailto:[email protected]><mailto:[email protected]> Cc: dials-support(a)lists.sourceforge.net<mailto:[email protected]><mailto:[email protected]> Subject: RE: [Dials-support] [cctbxbb] DIALS source tarball Hi Markus, Presumably the test is looking for a monomer that is present in chem_data but not in the ccp4 monomer library? Could we unset the CLIBD_MON variable for the purposes of testing the dials installers? Cheers, Richard ________________________________________ From: Gerstel, Markus (DLSLtd,RAL,LSCI) Sent: 08 April 2015 09:07 To: Gildea, Richard (DLSLtd,RAL,LSCI); asbrewster(a)lbl.gov<mailto:[email protected]><mailto:[email protected]>; cctbxbb(a)phenix-online.org<mailto:[email protected]><mailto:[email protected]> Cc: dials-support(a)lists.sourceforge.net<mailto:[email protected]><mailto:[email protected]> Subject: RE: [Dials-support] [cctbxbb] DIALS source tarball Hi Richard, Aaron, This is correct, we do not currently run mmtbx tests at all, as up to 107 of them do not fail gracefully, ie. skip properly. The test in question works fine (ie: is skipped because CCP4 is not made available) on our cctbx test system, but breaks in our final dials installer tests (where CCP4 is made available). CLIBD_MON is set to the /lib/data/monomers folder in the shared DLS CCP4 6.5 update 1 installation. Best wishes, Markus -----Original Message----- From: richard.gildea(a)diamond.ac.uk<mailto:[email protected]><mailto:[email protected]> [mailto:[email protected]<mailto:[email protected]>] Sent: 07 April 2015 21:36 To: asbrewster(a)lbl.gov<mailto:[email protected]><mailto:[email protected]>; cctbxbb(a)phenix-online.org<mailto:[email protected]><mailto:[email protected]> Cc: dials-support(a)lists.sourceforge.net<mailto:[email protected]><mailto:[email protected]> Subject: Re: [Dials-support] [cctbxbb] DIALS source tarball Hi Aaron, I'm not sure your fix as I understand it actually helps. The test that was failing was in the cctbx module, not mmtbx, and as far as I am aware we are running libtbx.run_tests_parallel module=cctbx module=dxtbx etc in our nightly builds (and that is what we as developers are running locally on our own development machines). If individual tests (particularly those in the more general modules such as cctbx, iotbx, etc.) rely on external dependencies (such as chem_data) being available, then the individual tests should test for presence of said dependencies and skip gracefully if not available. I have a feeling that we're not even including mmtbx in our nightly build tests (too many fail due to missing dependencies such as chem_data). Cheers, Richard ________________________________ From: Aaron Brewster [asbrewster(a)lbl.gov<mailto:[email protected]><mailto:[email protected]>] Sent: 07 April 2015 20:29 To: cctbx mailing list Cc: Waterman, David (STFC,RAL,SC); Gildea, Richard (DLSLtd,RAL,LSCI); Johan Hattne; <dials-support(a)lists.sourceforge.net<mailto:[email protected]><mailto:[email protected]>> Subject: Re: [cctbxbb] [Dials-support] DIALS source tarball Hi Markus, two points. First, you are correct that the dials builds are not passing tests related to the chem_data folder which includes monomer libraries. This is because chem_data is required by mmtbx but isn't included in the dials build. Partly because we're unsure if pieces of it are proprietary. In the meantime, I've worked with Nigel to change the cctbx_regression.test_nightly to look for the chem_data repository and skip the mmtbx tests if it's not present. mmtbx will still be tested nightly as part of the standalone cctbx and phenix packages. Because of this change, perhaps you could revert your recent changes to cctbx/regression/tst_geometry_restraints_2.py? It isn't necessary to check for chem_data in every sub test as it is tested for at the top level now. Second, the log you provided is not the one on buildbot. Your log indicates you have a CCP4 installation that includes a monomer library that is being picked up by the tests. Is one of the MMTBX_CCP4_MONOMER_LIB, or CLIBD_MON environment variables set on the system in question? Thanks, -Aaron On Tue, Apr 7, 2015 at 6:41 AM, <markus.gerstel(a)diamond.ac.uk<mailto:[email protected]><mailto:[email protected]><mailto:[email protected]<mailto:[email protected]>>> wrote: Cc'ing cctbx folks David Waterman wrote: So maybe once we have a source tarball up at dials.diamond.ac.uk<http://dials.diamond.ac.uk><http://dials.diamond.ac.uk><http://dials.diamond.ac.uk> (..) Speaking of which: our DIALS builds are currently failing at the installer testing stage. This is due to cctbx/regression/tst_geometry_restraints_2.py failing deep in mmtbx territory. So far I could not figure out how to get this running properly. Call: libtbx.python tst_geometry_restraints_2.py Standard Output Skipping exercise_with_zeolite(): input file not available Skipping exercise_with_pdb(): chem_data directory not available Standard Error Traceback (most recent call last): File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 866, in <module> exercise_all(sys.argv[1:]) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 862, in exercise_all exercise_na_restraints_output_to_geo(verbose=verbose) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 805, in exercise_na_restraints_output_to_geo log=out1) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 5270, in run log=log) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 4876, in __init__ restraints_loading_flags=restraints_loading_flags, File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 2902, in __init__ log=log, File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 2287, in __init__ m_j=mm) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 1513, in get_lib_link return mon_lib_srv.link_link_id_dict["rna3p"] KeyError: 'rna3p' (On a side note: We really should call multiple tests within the same python file separately, instead of running them together within a signle run() method. This file contains 4 tests, but these will result in only a single return value for any upstream processing of the test results, such as Jenkins.) -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom ------------------------------------------------------------------------------ BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT Develop your own process in accordance with the BPMN 2 standard Learn Process modeling best practices with Bonita BPM through live exercises http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_ source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF _______________________________________________ DIALS-support mailing list DIALS-support(a)lists.sourceforge.net<mailto:[email protected]><mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/dials-support

1 0

Re: [cctbxbb] [Dials-support] DIALS source tarball
by markus.gerstel＠diamond.ac.uk 08 Apr '15

08 Apr '15

Hi Richard, I think you've found it. I have unset CLIBD_MON, and now the test skips cleanly. Of course this also means that users should not run cctbx tests on their machines... Is there no central 'mmtbx_skip_test_if_chem_data_db_missing' function, that just goes 'prints "Skip this test"; exit' if the library isn't present? Or a boolean _is_available() function if you prefer. Either would resolve this problem as well as the current untestability of mmtbx. -Markus -----Original Message----- From: Gildea, Richard (DLSLtd,RAL,LSCI) Sent: 08 April 2015 09:15 To: Gerstel, Markus (DLSLtd,RAL,LSCI); asbrewster(a)lbl.gov; cctbxbb(a)phenix-online.org Cc: dials-support(a)lists.sourceforge.net Subject: RE: [Dials-support] [cctbxbb] DIALS source tarball Hi Markus, Presumably the test is looking for a monomer that is present in chem_data but not in the ccp4 monomer library? Could we unset the CLIBD_MON variable for the purposes of testing the dials installers? Cheers, Richard ________________________________________ From: Gerstel, Markus (DLSLtd,RAL,LSCI) Sent: 08 April 2015 09:07 To: Gildea, Richard (DLSLtd,RAL,LSCI); asbrewster(a)lbl.gov; cctbxbb(a)phenix-online.org Cc: dials-support(a)lists.sourceforge.net Subject: RE: [Dials-support] [cctbxbb] DIALS source tarball Hi Richard, Aaron, This is correct, we do not currently run mmtbx tests at all, as up to 107 of them do not fail gracefully, ie. skip properly. The test in question works fine (ie: is skipped because CCP4 is not made available) on our cctbx test system, but breaks in our final dials installer tests (where CCP4 is made available). CLIBD_MON is set to the /lib/data/monomers folder in the shared DLS CCP4 6.5 update 1 installation. Best wishes, Markus -----Original Message----- From: richard.gildea(a)diamond.ac.uk [mailto:[email protected]] Sent: 07 April 2015 21:36 To: asbrewster(a)lbl.gov; cctbxbb(a)phenix-online.org Cc: dials-support(a)lists.sourceforge.net Subject: Re: [Dials-support] [cctbxbb] DIALS source tarball Hi Aaron, I'm not sure your fix as I understand it actually helps. The test that was failing was in the cctbx module, not mmtbx, and as far as I am aware we are running libtbx.run_tests_parallel module=cctbx module=dxtbx etc in our nightly builds (and that is what we as developers are running locally on our own development machines). If individual tests (particularly those in the more general modules such as cctbx, iotbx, etc.) rely on external dependencies (such as chem_data) being available, then the individual tests should test for presence of said dependencies and skip gracefully if not available. I have a feeling that we're not even including mmtbx in our nightly build tests (too many fail due to missing dependencies such as chem_data). Cheers, Richard ________________________________ From: Aaron Brewster [asbrewster(a)lbl.gov] Sent: 07 April 2015 20:29 To: cctbx mailing list Cc: Waterman, David (STFC,RAL,SC); Gildea, Richard (DLSLtd,RAL,LSCI); Johan Hattne; <dials-support(a)lists.sourceforge.net> Subject: Re: [cctbxbb] [Dials-support] DIALS source tarball Hi Markus, two points. First, you are correct that the dials builds are not passing tests related to the chem_data folder which includes monomer libraries. This is because chem_data is required by mmtbx but isn't included in the dials build. Partly because we're unsure if pieces of it are proprietary. In the meantime, I've worked with Nigel to change the cctbx_regression.test_nightly to look for the chem_data repository and skip the mmtbx tests if it's not present. mmtbx will still be tested nightly as part of the standalone cctbx and phenix packages. Because of this change, perhaps you could revert your recent changes to cctbx/regression/tst_geometry_restraints_2.py? It isn't necessary to check for chem_data in every sub test as it is tested for at the top level now. Second, the log you provided is not the one on buildbot. Your log indicates you have a CCP4 installation that includes a monomer library that is being picked up by the tests. Is one of the MMTBX_CCP4_MONOMER_LIB, or CLIBD_MON environment variables set on the system in question? Thanks, -Aaron On Tue, Apr 7, 2015 at 6:41 AM, <markus.gerstel(a)diamond.ac.uk<mailto:[email protected]>> wrote: Cc'ing cctbx folks David Waterman wrote: > So maybe once we have a source tarball up at > dials.diamond.ac.uk<http://dials.diamond.ac.uk> (..) Speaking of which: our DIALS builds are currently failing at the installer testing stage. This is due to cctbx/regression/tst_geometry_restraints_2.py failing deep in mmtbx territory. So far I could not figure out how to get this running properly. Call: libtbx.python tst_geometry_restraints_2.py Standard Output Skipping exercise_with_zeolite(): input file not available Skipping exercise_with_pdb(): chem_data directory not available Standard Error Traceback (most recent call last): File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 866, in <module> exercise_all(sys.argv[1:]) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 862, in exercise_all exercise_na_restraints_output_to_geo(verbose=verbose) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 805, in exercise_na_restraints_output_to_geo log=out1) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 5270, in run log=log) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 4876, in __init__ restraints_loading_flags=restraints_loading_flags, File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 2902, in __init__ log=log, File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 2287, in __init__ m_j=mm) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 1513, in get_lib_link return mon_lib_srv.link_link_id_dict["rna3p"] KeyError: 'rna3p' (On a side note: We really should call multiple tests within the same python file separately, instead of running them together within a signle run() method. This file contains 4 tests, but these will result in only a single return value for any upstream processing of the test results, such as Jenkins.) -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

1 0

Re: [cctbxbb] [Dials-support] DIALS source tarball
by markus.gerstel＠diamond.ac.uk 08 Apr '15

08 Apr '15

Hi Richard, Aaron, This is correct, we do not currently run mmtbx tests at all, as up to 107 of them do not fail gracefully, ie. skip properly. The test in question works fine (ie: is skipped because CCP4 is not made available) on our cctbx test system, but breaks in our final dials installer tests (where CCP4 is made available). CLIBD_MON is set to the /lib/data/monomers folder in the shared DLS CCP4 6.5 update 1 installation. Best wishes, Markus -----Original Message----- From: richard.gildea(a)diamond.ac.uk [mailto:[email protected]] Sent: 07 April 2015 21:36 To: asbrewster(a)lbl.gov; cctbxbb(a)phenix-online.org Cc: dials-support(a)lists.sourceforge.net Subject: Re: [Dials-support] [cctbxbb] DIALS source tarball Hi Aaron, I'm not sure your fix as I understand it actually helps. The test that was failing was in the cctbx module, not mmtbx, and as far as I am aware we are running libtbx.run_tests_parallel module=cctbx module=dxtbx etc in our nightly builds (and that is what we as developers are running locally on our own development machines). If individual tests (particularly those in the more general modules such as cctbx, iotbx, etc.) rely on external dependencies (such as chem_data) being available, then the individual tests should test for presence of said dependencies and skip gracefully if not available. I have a feeling that we're not even including mmtbx in our nightly build tests (too many fail due to missing dependencies such as chem_data). Cheers, Richard ________________________________ From: Aaron Brewster [asbrewster(a)lbl.gov] Sent: 07 April 2015 20:29 To: cctbx mailing list Cc: Waterman, David (STFC,RAL,SC); Gildea, Richard (DLSLtd,RAL,LSCI); Johan Hattne; <dials-support(a)lists.sourceforge.net> Subject: Re: [cctbxbb] [Dials-support] DIALS source tarball Hi Markus, two points. First, you are correct that the dials builds are not passing tests related to the chem_data folder which includes monomer libraries. This is because chem_data is required by mmtbx but isn't included in the dials build. Partly because we're unsure if pieces of it are proprietary. In the meantime, I've worked with Nigel to change the cctbx_regression.test_nightly to look for the chem_data repository and skip the mmtbx tests if it's not present. mmtbx will still be tested nightly as part of the standalone cctbx and phenix packages. Because of this change, perhaps you could revert your recent changes to cctbx/regression/tst_geometry_restraints_2.py? It isn't necessary to check for chem_data in every sub test as it is tested for at the top level now. Second, the log you provided is not the one on buildbot. Your log indicates you have a CCP4 installation that includes a monomer library that is being picked up by the tests. Is one of the MMTBX_CCP4_MONOMER_LIB, or CLIBD_MON environment variables set on the system in question? Thanks, -Aaron On Tue, Apr 7, 2015 at 6:41 AM, <markus.gerstel(a)diamond.ac.uk<mailto:[email protected]>> wrote: Cc'ing cctbx folks David Waterman wrote: > So maybe once we have a source tarball up at > dials.diamond.ac.uk<http://dials.diamond.ac.uk> (..) Speaking of which: our DIALS builds are currently failing at the installer testing stage. This is due to cctbx/regression/tst_geometry_restraints_2.py failing deep in mmtbx territory. So far I could not figure out how to get this running properly. Call: libtbx.python tst_geometry_restraints_2.py Standard Output Skipping exercise_with_zeolite(): input file not available Skipping exercise_with_pdb(): chem_data directory not available Standard Error Traceback (most recent call last): File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 866, in <module> exercise_all(sys.argv[1:]) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 862, in exercise_all exercise_na_restraints_output_to_geo(verbose=verbose) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", line 805, in exercise_na_restraints_output_to_geo log=out1) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 5270, in run log=log) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 4876, in __init__ restraints_loading_flags=restraints_loading_flags, File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 2902, in __init__ log=log, File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 2287, in __init__ m_j=mm) File "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", line 1513, in get_lib_link return mon_lib_srv.link_link_id_dict["rna3p"] KeyError: 'rna3p' (On a side note: We really should call multiple tests within the same python file separately, instead of running them together within a signle run() method. This file contains 4 tests, but these will result in only a single return value for any upstream processing of the test results, such as Jenkins.) -Markus -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

1 0

Re: [cctbxbb] [Dials-support] DIALS source tarball
by Aaron Brewster 07 Apr '15

07 Apr '15

Hi Richard, At the moment, buildbot for dials runs these three tests: libtbx.import_all_ext cctbx_regression.test_nightly libtbx.run_tests_parallel module=dials nproc=auto verbosity=1 Which doesn't line up exactly with what you described. If you run libtbx.run_tests_parallel module=cctbx module=dxtbx, then you are right that the fix I committed wouldn't be relevant because mmtbx wouldn't be tested. However, since the LBL build bot runs cctbx_regression.test_nightly, my change is needed. After some more discussion, I see that Markus's changes to tst_geometry_restraints_2.py are fine. It looks like there are already sub-tests in there that check for the presence of mmtbx and chem data before running. I think tst_geometry_restraints_2.py was the only test outside of mmtbx that was looking for the monomer libraries. I'm re-running the buildbot dials build now to see if my change to cctbx_regression.test_nightly along with Markus's changes to tst_geometry_restraints_2.py clean up the build. Finally, and perhaps on a different note, should we add dxtbx to cctbx_regression.test_nightly? Right now the list of modules it tests includes libtbx, boost_adaptbx, scitbx, cctbx, iotbx, smtbx, and if chem_data is present, mmtbx. I don't think the build bot is running the dxtbx tests at present. -Aaron On Tue, Apr 7, 2015 at 1:36 PM, <richard.gildea(a)diamond.ac.uk> wrote: > Hi Aaron, > > I'm not sure your fix as I understand it actually helps. The test that was > failing was in the cctbx module, not mmtbx, and as far as I am aware we are > running libtbx.run_tests_parallel module=cctbx module=dxtbx etc in our > nightly builds (and that is what we as developers are running locally on > our own development machines). If individual tests (particularly those in > the more general modules such as cctbx, iotbx, etc.) rely on external > dependencies (such as chem_data) being available, then the individual tests > should test for presence of said dependencies and skip gracefully if not > available. I have a feeling that we're not even including mmtbx in our > nightly build tests (too many fail due to missing dependencies such as > chem_data). > > Cheers, > > Richard > > ________________________________ > From: Aaron Brewster [asbrewster(a)lbl.gov] > Sent: 07 April 2015 20:29 > To: cctbx mailing list > Cc: Waterman, David (STFC,RAL,SC); Gildea, Richard (DLSLtd,RAL,LSCI); > Johan Hattne; <dials-support(a)lists.sourceforge.net> > Subject: Re: [cctbxbb] [Dials-support] DIALS source tarball > > Hi Markus, two points. > > First, you are correct that the dials builds are not passing tests related > to the chem_data folder which includes monomer libraries. This is because > chem_data is required by mmtbx but isn't included in the dials build. > Partly because we're unsure if pieces of it are proprietary. In the > meantime, I've worked with Nigel to change the > cctbx_regression.test_nightly to look for the chem_data repository and skip > the mmtbx tests if it's not present. mmtbx will still be tested nightly as > part of the standalone cctbx and phenix packages. Because of this change, > perhaps you could revert your recent changes to > cctbx/regression/tst_geometry_restraints_2.py? It isn't necessary to check > for chem_data in every sub test as it is tested for at the top level now. > > Second, the log you provided is not the one on buildbot. Your log > indicates you have a CCP4 installation that includes a monomer library that > is being picked up by the tests. Is one of the MMTBX_CCP4_MONOMER_LIB, or > CLIBD_MON environment variables set on the system in question? > > Thanks, > -Aaron > > > > On Tue, Apr 7, 2015 at 6:41 AM, <markus.gerstel(a)diamond.ac.uk<mailto: > markus.gerstel(a)diamond.ac.uk>> wrote: > Cc'ing cctbx folks > > David Waterman wrote: > > So maybe once we have a source tarball up at dials.diamond.ac.uk< > http://dials.diamond.ac.uk> (..) > > Speaking of which: our DIALS builds are currently failing at the installer > testing stage. This is due to cctbx/regression/tst_geometry_restraints_2.py > failing deep in mmtbx territory. > So far I could not figure out how to get this running properly. > > > Call: > > libtbx.python tst_geometry_restraints_2.py > > Standard Output > > Skipping exercise_with_zeolite(): input file not available > Skipping exercise_with_pdb(): chem_data directory not available > > Standard Error > > Traceback (most recent call last): > File > "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", > line 866, in <module> > exercise_all(sys.argv[1:]) > File > "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", > line 862, in exercise_all > exercise_na_restraints_output_to_geo(verbose=verbose) > File > "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/cctbx/regression/tst_geometry_restraints_2.py", > line 805, in exercise_na_restraints_output_to_geo > log=out1) > File > "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", > line 5270, in run > log=log) > File > "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", > line 4876, in __init__ > restraints_loading_flags=restraints_loading_flags, > File > "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", > line 2902, in __init__ > log=log, > File > "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", > line 2287, in __init__ > m_j=mm) > File > "/scratch/jenkins_slave/workspace/dials_test_installer/dials-dev/modules/cctbx_project/mmtbx/monomer_library/pdb_interpretation.py", > line 1513, in get_lib_link > return mon_lib_srv.link_link_id_dict["rna3p"] > KeyError: 'rna3p' > > > (On a side note: We really should call multiple tests within the same > python file separately, instead of running them together within a signle > run() method. This file contains 4 tests, but these will result in only a > single return value for any upstream processing of the test results, such > as Jenkins.) > > -Markus > > -- > This e-mail and any attachments may contain confidential, copyright and or > privileged material, and are for the use of the intended addressee only. If > you are not the intended addressee or an authorised recipient of the > addressee please notify us of receipt by returning the e-mail and do not > use, copy, retain, distribute or disclose the information in or attached to > the e-mail. > Any opinions expressed within this e-mail are those of the individual and > not necessarily of Diamond Light Source Ltd. > Diamond Light Source Ltd. cannot guarantee that this e-mail or any > attachments are free from viruses and we cannot accept liability for any > damage which you may sustain as a result of software viruses which may be > transmitted in or with the message. > Diamond Light Source Limited (company no. 4375679). Registered in England > and Wales with its registered office at Diamond House, Harwell Science and > Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom > > > _______________________________________________ > cctbxbb mailing list > cctbxbb(a)phenix-online.org<mailto:[email protected]> > http://phenix-online.org/mailman/listinfo/cctbxbb > >

1 0

Generating crystal copies
by Nicholas Pearce 07 Apr '15

07 Apr '15

Hi Everyone, I'm currently trying to generate crystal contacts/copies. What I want out at the end is a list of symmetry operations to generate the crystallographic copies that form contacts with my input model. I've been using the asu_mappings object, but I'm not sure I'm using the output correctly or if it's the right thing to use. Code snippet used to calculate the mappings: # Extract the xray structure from the reference hierarchy ref_struc = ref_hierarchy.extract_xray_structure(crystal_symmetry=crystal_symmetry) # Extract the mappings that will tell us the adjacent symmetry copies asu_mappings = ref_struc.asu_mappings(buffer_thickness=5) # Symmetry operations for each atom mappings = asu_mappings.mappings() I printed out all of the mappings, as I presumed the vast majority of the them would be the identity, meaning that any non-identity operations would be from atoms in the buffer area I have defined. These non-identity operations would presumably be the ones that would generate the crystal contacts. However, a large number of the atoms only had one mapping, which was not the identity - e.g. asu_mappings.get_rt_mx(x).as_xyz() might give '-x+1/2,-y+1/2,z-1/2' for an atom with only one mapping. The effect of this is that the operations given by this generate symmetry copies that do not contact my input model in real space. I presume this means that asu_mappings is mapping the atoms in my model to some other arbitrary asu, as well as the atoms in the buffer zone around it? Therefore the symmetry operations given are for these mapped atoms? Can anyone help, or suggest an alternative way to generate the crystal contacts? Thanks, Nick

4 3