September 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

14 36

Re: [cctbxbb] Git status update
by markus.gerstel＠diamond.ac.uk 04 Nov '16

04 Nov '16

Hello everyone, since I have received no complaints and heard nothing to the contrary, so I thought I would let you know on the current state of the git migration: Until *Thursday, 1 September 2016*, 07:59 BST/08:59 CEST/11:59 pm PDT Cctbx development happens on Sourceforge. Note that cctbx development is "frozen" in preparation for the phenix release. If you are actively developing cctbx you should *now* sign up for a GitHub account. If you are not among the 27 people that have already joined the cctbx project at https://github.com/cctbx then please send me a mail with your github account name so I can invite you. In preparation for the move to github you should also install git on your machines. Set up your local installation of git on each machine you are using by running > git config --global pull.rebase true > git config --global user.name "John Doe" > git config --global user.email "your_email(a)example.com" Use an email address you have set up in your GitHub account at https://github.com/settings/emails. Note that this address will be forever publically readable! If you do not want your mail address to be public, you need to verify any (private) mail address with GitHub and then check the /Keep my email address private/ box at the link above. You can then use the dummy address <yourgithubname>@users.noreply.github.com instead. Other useful settings may be > git config --global alias.up "pull --rebase" To enable a *git up* command working much like svn up does. > git config --global alias.unstage "reset HEAD" *git unstage* to easily undo *git add*/*git rm*. > git config --global alias.mkremotebranch "push origin -u" *git mkremotebranch* will copy your current local branch to GitHub. > git config --global alias.rmremotebranch "push origin --delete" *git rmremotebranch <name>* will delete said branch from GitHub. > git config --global color.ui auto This adds color to the git output, which some may find useful for eg. *git status*. On the 1st of September the transitional period starts, and we will begin changing scripts to point to the new code locations. The transition may be delayed somewhat if the phenix release encounters any delays. I will send you further updates closer to the day. You can find and comment on the transition plan at https://docs.google.com/document/d/1bTiGbnvw8lNUrBLbRmhEdnd22McDqBbiKxcpyga… 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

6 16

"import pickle"
by markus.gerstel＠diamond.ac.uk 23 Sep '16

23 Sep '16

Hi everyone, I note that we are using "import pickle" on some 57 occasions. Is there a particular reason we don't import cPickle? For example: --- libtbx/env_config.py (revision 25451) +++ libtbx/env_config.py (working copy) @@ -7,7 +7,10 @@ from libtbx import adopt_init_args import platform import shutil -import pickle +try: + import cPickle as pickle +except: + import pickle from cStringIO import StringIO import re import sys, os This should still work on all systems without issue. According to python docs the only difference is that cPickle can't be subclassed. If it's alright with you I would go through those imports and update them to use cPickle where possible. -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 2

bootstrap / svn method / say reason not anonymous && http
by Graeme.Winter＠diamond.ac.uk 21 Sep '16

21 Sep '16

Hello folks, In bootstrap.py is there any logical reason why we can’t use %sfmethod for anonymous as well as authenticated access to the cctbx_project sources i.e. in # Core CCTBX repositories # These must all provide anonymous access. class cctbx_module(SourceModule): module = 'cctbx_project' anonymous = ['svn','svn://svn.code.sf.net/p/cctbx/code/trunk'] authenticated = ['svn', '%(sfmethod)s://%(sfuser)[email protected]/p/cctbx/code/trunk'] also respect %(sfmethod) in place of svn as transport layer. Will help people behind firewalls. Appreciate that this will also need changing when we move to git anyhow… but meantimes there are people out there this would help. Not keen to make this change myself without checking first…! Thanks & best wishes 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

rpath problem on Mac system
by Haiguang Liu 21 Sep '16

21 Sep '16

Dear CCTBX developing team, Is there already a solution for the run path problem in the new Mac OS? The System Integrity Protection <https://support.apple.com/en-us/HT204899> does not allow relative run path. I temporarily disabled this feature to run the programs that requires boost (for example). If there is already a solution, please let me know. Thanks, Haiguang

3 4

Python 2.4 compatibility
by richard.gildea＠diamond.ac.uk 16 Sep '16

16 Sep '16

This commit uses the "with" statement, which was introduced in Python 2.5, to libtbx/__init__.py, preventing installation of DIALS from sources on systems with Python 2.4: https://sourceforge.net/p/cctbx/code/25101/ Could this code be changed to remove the use of the "with" statement? Cheers, Richard Dr Richard Gildea Data Analysis Scientist Tel: +441235 77 8078 Diamond Light Source Ltd. Diamond House Harwell Science & Innovation Campus Didcot Oxfordshire OX11 0DE -- 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 5

failing test with CCP4 7.0.18
by markus.gerstel＠diamond.ac.uk 16 Sep '16

16 Sep '16

Hi, The test libtbx.python $(libtbx.find_in_repositories cctbx/development/run_shelx.py) P31 works with CCP4 7.0.17, but fails when run with SHELXL from CCP4 7.0.18. The test apparently involves creating a small random crystal structure, calculating the structure factors and solving the structure using SHELXL. The updated SHELXL version creates deterministic, but slightly different anisotropic temperature factors. I am not sure if this is a problem with the test or with the SHELXL update. Could anybody have a look into that? -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

4 4

Re: [cctbxbb] [Cctbx-cvs] SF.net SVN: cctbx:[25333] trunk/libtbx/env_config.py
by markus.gerstel＠diamond.ac.uk 09 Sep '16

09 Sep '16

Hi, I just spent some time tracking software crashes to this change. Is setting the default to en_US really appropriate and what we want? In particular it affects the output of downstream, external software we run from within python. What is the unicode issue you hint at in the commit message? -Markus Dr Markus Gerstel MBCS Postdoctoral Research Associate Tel: +44 1235 778698 Diamond Light Source Ltd. Diamond House Harwell Science & Innovation Campus Didcot Oxfordshire OX11 0DE -----Original Message----- From: bkpoon(a)users.sourceforge.net [mailto:[email protected]] Sent: 07 September 2016 00:54 To: cctbx-cvs(a)lists.sourceforge.net Subject: [Cctbx-cvs] SF.net SVN: cctbx:[25333] trunk/libtbx/env_config.py Revision: 25333 http://sourceforge.net/p/cctbx/code/25333 Author: bkpoon Date: 2016-09-06 23:54:29 +0000 (Tue, 06 Sep 2016) Log Message: ----------- Unicode support: set LC_ALL in dispatchers to the one in the user's environment (if available, and supports UTF-8), otherwise use the default setting of en_US.UTF-8; fixes unicode issue with python in Linux (e.g. os.path functions do not work correctly with unicode if LC_ALL=C Modified Paths: -------------- trunk/libtbx/env_config.py Modified: trunk/libtbx/env_config.py =================================================================== --- trunk/libtbx/env_config.py 2016-09-06 21:15:34 UTC (rev 25332) +++ trunk/libtbx/env_config.py 2016-09-06 23:54:29 UTC (rev 25333) @@ -945,6 +945,15 @@ def write_bin_sh_dispatcher(self, source_file, target_file, source_is_python_exe=False): + + # determine LC_ALL from environment (Python UTF-8 compatibility in Linux) + LC_ALL = os.environ.get('LC_ALL') # user setting + if (LC_ALL is not None): + if ( ('UTF-8' not in LC_ALL) and ('utf8' not in LC_ALL) ): + LC_ALL = None + if (LC_ALL is None): + LC_ALL = 'en_US.UTF-8' # default + f = target_file.open("w") if (source_file is not None): print >> f, '#! /bin/sh' @@ -975,7 +984,7 @@ print >> f, '#' print >> f, _SHELLREALPATH_CODE print >> f, 'unset PYTHONHOME' - print >> f, 'LC_ALL=C' + print >> f, 'LC_ALL=' + LC_ALL print >> f, 'export LC_ALL' print >> f, 'LIBTBX_BUILD="$(shellrealpath "$0" && cd "$(dirname "$RESULT")/.." && pwd)"' print >> f, 'export LIBTBX_BUILD' This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. ------------------------------------------------------------------------------ _______________________________________________ Cctbx-cvs mailing list Cctbx-cvs(a)lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cctbx-cvs -- 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