March 2016 - cctbxbb - phenix-online.org

Boost Python 1.56
by Luc Bourhis 14 Apr '17

14 Apr '17

Hi, I have improvements to the smtbx on their way to be committed which require Boost version 1.56. This is related to Boost.Threads, whose support I re-activated a few months ago on Nick’s request. I need the function boost::thread::physical_concurrency which returns the number of physical cores on the machine, as opposed to virtual cores when hyperthreading is enabled (which it is by default on any Intel machine). That function is not available in Boost 1.55 which is the version currently used in the nightly tests: it appeared in 1.56. So, would it be possible to move to Boost 1.56? Otherwise, I will need to backport that function. Not too difficult but not thrilling. Best wishes, Luc

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Git
by Graeme.Winter＠diamond.ac.uk 01 Aug '16

01 Aug '16

Folks, Can we revisit the idea of moving to git for cctbx? 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

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bootstrap.py build on Ubuntu
by David Waterman 14 Jun '16

14 Jun '16

Hi folks I recently tried building cctbx+dials on Ubuntu 15.04 following the instructions here: http://dials.github.io/documentation/installation_developer.html This failed during installation of pango-1.16.1. Looking at pango_install_log, I see the command that failed was as follows: gcc -DHAVE_CONFIG_H -I. -I. -I../.. -DSYSCONFDIR=\"/home/fcx32934/sw/dials_bootstrap_test/base/etc\" -DLIBDIR=\"/home/fcx32934/sw/dials_bootstrap_test/base/lib\" -DG_DISABLE_CAST_CHECKS -I../.. -DG_DISABLE_DEPRECATED -I/home/fcx32934/sw/dials_bootstrap_test/base/include -I/home/fcx32934/sw/dials_bootstrap_test/base/include/freetype2 -g -O2 -Wall -MT fribidi.lo -MD -MP -MF .deps/fribidi.Tpo -c fribidi.c -fPIC -DPIC -o .libs/fribidi.o In file included from fribidi.h:31:0, from fribidi.c:28: fribidi_config.h:1:18: fatal error: glib.h: No such file or directory The file glib.h appears to be in base/include/glib-2.0/, however this directory was not explicitly included in the command above, only its parent. This suggests a configuration failure in pango to me. Taking a look at base_tmp/pango-1.16.1/config.log, I see what look like the relevant lines: configure:22227: checking for GLIB configure:22235: $PKG_CONFIG --exists --print-errors "$GLIB_MODULES" configure:22238: $? = 0 configure:22253: $PKG_CONFIG --exists --print-errors "$GLIB_MODULES" configure:22256: $? = 0 configure:22304: result: yes but this doesn't tell me very much. Does anyone have any suggestions as to how I might proceed? Many thanks -- David

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Boost broken on mac?
by markus.gerstel＠diamond.ac.uk 12 Apr '16

12 Apr '16

Dials west is currently observing test failures on Mac related to Boost. To exclude any errors on our side I have run things twice clean from bootstrap: One of a number of affected tests: libtbx.python cctbx/xray/boost_python/tst_xray.py show_stack(1): /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/cctbx/xray/boost_python/tst_xray.py(381) exercise_conversions show_stack(2): /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/cctbx/xray/boost_python/tst_xray.py(1993) run show_stack(3): /Users/dlshudson/jenkins_slave/workspace/dials_package_macosx/build_dials/modules/cctbx_project/cctbx/xray/boost_python/tst_xray.py(2009) <module> libc backtrace (29 frames, most recent call last): 30 Python 0x0000000100000d71 Python + 3441 29 Python 0x0000000100000e58 Python + 3672 28 Python 0x00000001000ef06f Py_Main + 3135 27 Python 0x00000001000d78be PyRun_SimpleFileExFlags + 702 26 Python 0x00000001000d7d84 PyRun_FileExFlags + 164 25 Python 0x00000001000aea06 PyEval_EvalCode + 54 24 Python 0x00000001000af244 PyEval_EvalCodeEx + 2100 23 Python 0x00000001000b25c8 PyEval_EvalFrameEx + 12280 22 Python 0x00000001000b6ab6 fast_function + 118 21 Python 0x00000001000af244 PyEval_EvalCodeEx + 2100 20 Python 0x00000001000b25c8 PyEval_EvalFrameEx + 12280 19 Python 0x00000001000b6ab6 fast_function + 118 18 Python 0x00000001000af244 PyEval_EvalCodeEx + 2100 17 Python 0x00000001000b4198 PyEval_EvalFrameEx + 19400 16 Python 0x0000000100011023 PyObject_Call + 99 15 Python 0x000000010006ad8b type_call + 347 14 Python 0x00000001000708af slot_tp_init + 175 13 Python 0x0000000100011023 PyObject_Call + 99 12 Python 0x000000010001f0d8 instancemethod_call + 232 11 Python 0x0000000100011023 PyObject_Call + 99 10 libboost_python.dylib 0x0000000101888663 boost::python::objects::function_call(_object*, _object*, _object*) + 83 9 libboost_python.dylib 0x000000010188ce71 boost::python::handle_exception_impl(boost::function0<void>) + 81 8 libboost_python.dylib 0x00000001018889ca 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 0x000000010188693a boost::python::objects::function::call(_object*, _object*) const + 874 6 cctbx_xray_ext.so 0x0000000107c8e1c5 boost::python::detail::caller_arity<3u>::impl<void (*)(_object*, scitbx::af::const_ref<double, scitbx::af::trivial_accessor> const&, scitbx::af::const_ref<double, scitbx::af::trivial_accessor> const&), boost::python::default_call_policies, boost::mpl::vector4<void, _object*, scitbx::af::const_ref<double, scitbx::af::trivial_accessor> const&, scitbx::af::const_ref<double, scitbx::af::trivial_accessor> const&> >::operator()(_object*, _object*) + 229 5 cctbx_xray_ext.so 0x0000000107c91f44 boost::python::objects::make_holder<2>::apply<boost::python::objects::value_holder<cctbx::xray::array_f_sq_as_f<cctbx::xray::f_sq_as_f_xtal_3_7, double> >, boost::mpl::joint_view<boost::python::detail::drop1<boost::python::detail::type_list<scitbx::af::const_ref<double, scitbx::af::trivial_accessor> const&, scitbx::af::const_ref<double, scitbx::af::trivial_accessor> const&, boost::python::optional<double const&, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_>, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_> >, boost::python::optional<double const&, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_, mpl_::void_> > >::execute(_object*, scitbx::af::const_ref<double, scitbx::af::trivial_accessor> const&, scitbx::af::const_ref<double, scitbx::af::trivial_accessor> const&) + 100 4 ??? 0x0000000000000002 0x0 + 2 3 libsystem_platform.dylib 0x00007fff8caabeaa _sigtramp + 26 2 boost_python_meta_ext.so 0x0000000101841370 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. Any ideas? Best wishes, -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

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changes to cctbx we have in ccp4
by Marcin Wojdyr 04 Apr '16

04 Apr '16

Hi All, we have a bunch of changes to cctbx in ccp4. If any of them are of general interest I can push them to svn. They'd need some cleanup before applying, so I'm not attaching any patches for now. - option to use external Boost. It's the same what debian and gentoo distros are doing when packaging cctbx. We change a few lines in the scons scripts and rm cctbx_project/boost/* (but the boost directory itself must be present). We could add an option for it (--use-system-boost ?). - removing -funroll-loops - this option must be a historical leftover. Generally it's better to let compiler decide because unrolling loops may make the program slower as well as faster. I tested it on Phaser a couple years ago. The only noticeable effect of this flag was much bigger binary. - extend --use-environment-flags to handle also CC and CXX. With most of makefiles / build scripts, if the user has multiple compilers installed he selects one with CC=gcc-mp-5 etc. Then if the build script really needs to differentiate between compilers it tries to determine what kind of compiler it is. In cctbx it's the other way around - the --compiler flag tells what kind of compiler it is and the build script guesses executable names. For ccp4 I added in two places in libtbx/SConscript: + if libtbx.env.build_options.use_environment_flags: + if 'CC' in os.environ: cc = os.environ['CC'] + if 'CXX' in os.environ: cxx = os.environ['CXX'] so for _some_ platform/compiler combinations it's possible to use compilers with non-default names. Useful for systems with multiple GCC versions. - probe and reduce are called in mmtbx through phenix wrappers (phenix.probe and phenix.reduce). We prefer to call them directly, but I guess it's not to be changed in cctbx. But after changing the name I also had to remove error checking in mmtbx/validation/clashscore.py that checks return code from phenix.reduce. Reduce itself quite often returns non-zero, it's just that the phenix.reduce wrapper ignores it and always returns 0 (probably not intentionally). - cctbx_project/spotfinder/SConscript - on Windows we have to link dxtbxspotfinder with spotfinder. That's the only such problem when compiling cctbx. OTOH it apparently works for everyone else. I don't know why. It must have something to do with us using MinGW. - A couple of #ifdefs for compiling with MinGW (annlib and gltbx) Marcin

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Berkeley Server Downtime (3/30/2016)
by Billy Poon 30 Mar '16

30 Mar '16

Dear all, On Wednesday, March 30, our servers will be shutdown starting at 7:00 am Pacific for scheduled maintenance in our server room. This will affect, - The Phenix web site (http://phenix-online.org/) - The DIALS West web site (http://dials.lbl.gov/) - The CCI web site (http://cci.lbl.gov/) - The Structural Biology Technology Portal (http://technology.sbkb.org/) We expect that the servers will be available by 5 pm Pacific at the latest. Bug reports and emails requesting help should be queued and we will receive them once the servers are back online. We apologize for any inconvenience. -- 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

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new parallel_map implementation
by Gabor Bunkoczi 29 Mar '16

29 Mar '16

Hi, I have switched over libtbx.easy_mp.parallel_map to use new code that is not susceptible to deadlock when large amounts of data are returned from a worker process. This also means that parameters added to parallel_map to prevent exactly this are no longer necessary (but will be respected), although unlikely to influence performance so much to warrant changing existing code. I have run all tests, but unsure how well this gets tested by regression test, so please let me know if you come across something that is amiss. BW, Gabor

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Troublesome Hall Symbols in CIF
by Luc Bourhis 21 Mar '16

21 Mar '16

Hi, Consider the following two Hall symbols: (1) -C 2y (x,y,-x+z) (2) -I 2y They represent the same setting of the same spacegroup, so in a perfect world the fact that the sgtbx comes with (1) from some list of operators should not matter. Unfortunately, (1) is rejected by CheckCIF right now. Reminder: every single small molecule publication in Acta Cryst. must pass CheckCIF. On the contrary, CheckCIF accepts (2). Yes, I know, this is a bug in CheckCIF. But the IUCR is very slow at fixing bug in that kerberos of a program and we do therefore put our Olex2 users in trouble when they use the smtbx to refine their structure, as opposed to ShelXL, which does output (2). Besides, (2) is clearly more pleasing to the human mind than (1). Thus I reckon there is definitively a case to make a change in the cctbx here. The question is at which level? I don’t think we want to touch the sgtbx. I am of the opinion of patching iotbx.cif. Would that cause any trouble in Phenix and consort? Any remark or suggestion? Best wishes, Luc

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New top-level module: fast_linalg
by Luc Bourhis 07 Mar '16

07 Mar '16

Hi, this is an advanced warning for the introduction of a new top-level module named fast_linalg. In a couple of days, I will push it in one go as 25 commits but don’t be scared, nothing is changed outside the top directory fast_linalg, which also means it is not configured by default. Thus there cannot be any disruption but I thought it would be polite to warn all cctbx developers. The module features the automatic installation and integration of OpenBLAS which I have used to speed up smtbx refinement. I will commit that work later. Best wishes, Luc J. Bourhis

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Dead link for old builds on cctbx_build page
by Luc Bourhis 06 Mar '16

06 Mar '16

Hi, on http://cci.lbl.gov/cctbx_build/, in the phrase “ Old code bundles prior to 2015 may be accessed here.”, the word “here" is a link toward http://cci.lbl.gov/cctbx_legacy_build but this is a dead link. Is this a typo or are those builds truly gone? Best wishes, Luc

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