January 2018 - cctbxbb - phenix-online.org

Tidy up CCTBX
by Dr. Robert Oeffner 27 Jan '18

27 Jan '18

Hi all, I'm wondering if we could make efforts to refactor code modules in the cctbx_project so as making it have the minimum number of dependencies. This would be helpful to other users of the CCTBX that wishes to develop code on top of it. In the longer term it would also make it easier for us to deploy CCTBX as a Python wheel installer and by implication, spread the gospel of the wonders of the CCTBX. What is currently complicating this is the inclusion of the dxtbx module within the cctbx_project. It is being used by Dials. So my question is if it would be possible to move this project into the Dials code? If the dxtbx was just another small module it wouldn't be much of a problem. But the dxtbx depends on the cbflib and HDF5 components. If you want to build CCTBX from sources that's cumbersome. Why? Because CCTBX as deployed from CCI on http://cci.lbl.gov/cctbx_build/ is only built for a few select platforms. Building CCTBX on a different platform from those with bootstrap compels us to also build cbflib and HDF5 from scratch. Although this is not impossible it does increase the entry barrier for other potential users of the CCTBX who wish to incorporate the CCTBX in their programs: If all a user wants is to calculate allowed origins and symmetry sites for a given space group then an alternative to CCTBX might be preferable rather than having to massively expand their project with the seemingly unrelated HDF5 component. In other words, as it stands now the CCTBX is not straightforward for others to adopt. What do other people think? Regards, Rob -- Robert Oeffner, Ph.D. Research Associate, The Read Group Department of Haematology, Cambridge Institute for Medical Research University of Cambridge Cambridge Biomedical Campus Wellcome Trust/MRC Building Hills Road Cambridge CB2 0XY www.cimr.cam.ac.uk/investigators/read/index.html tel: +44(0)1223 763234

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libtbx.configure crashes RE: new requirements for libtbx_refresh.py
by markus.gerstel＠diamond.ac.uk 23 Jan '18

23 Jan '18

Hi everyone, You may find that with the latest cctbx_project updates your libtbx.configure / make reconf crashes with (...) File "(..)/modules/annlib_adaptbx/libtbx_refresh.py", line 6 print message ^ SyntaxError: invalid syntax make: *** [reconf] Error 1 Solution: Changes are required in annlib_adaptbx, and you do not have the latest version on your system. Please run cd $(libtbx.find_in_repositories annlib_adaptbx)/.. rm -rf annlib_adaptbx git clone https://github.com/cctbx/annlib_adaptbx.git Background: This is related to my earlier email attached below. I couldn't figure out how to update the static tarball of annlib_adaptbx myself, and found it easier to just convert the repository including history. Said repository now lives at https://github.com/cctbx/annlib_adaptbx. Bootstrap has been updated to pull from this location. To avoid duplication the old repository copy we kept at https://github.com/dials/annlib_adaptbx for DIALS release control now points there, too. I note there is another copy at https://github.com/cctbx-xfel/annlib_adaptbx/network where you may also want to change the existing labels to the correct commit tree. Whoever maintains this - let me know if you want any help. Builds are still running but it looks like this is the only bit which may require intervention on your end. -Markus From: cctbxbb-bounces(a)phenix-online.org [mailto:[email protected]] On Behalf Of markus.gerstel(a)diamond.ac.uk Sent: 16 January 2018 09:29 To: cctbxbb(a)phenix-online.org Subject: [cctbxbb] new requirements for libtbx_refresh.py Hello everyone, There will soon be a requirement for all libtbx_refresh.py and run_tests.py of cctbx modules to contain the line from __future__ import absolute_import, division, print_function I have modified those that I have write access to (everything in cctbx_project, all default modules, dials*, labelit*, phenix*, xia2*), but there may be others that I am not aware of/do not use/do not have access to. (While you are at it ideally you would want to make sure these files are valid Python2 and 3 code, but that is not strictly required at this time.) For more information on the patch that requires this change see https://github.com/cctbx/cctbx_project/commit/ecd7192930961fde31c4ba29a049b… -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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GRC / cctbx catch up
by Graeme.Winter＠diamond.ac.uk 16 Jan '18

16 Jan '18

Folks, Who’s going to GRC on diffraction methods this summer? Would it be good to have a cctbx developer’s meeting on the Wednesday afternoon which is “free” - seems like a good opportunity? Cheers 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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new requirements for libtbx_refresh.py
by markus.gerstel＠diamond.ac.uk 16 Jan '18

16 Jan '18

Hello everyone, There will soon be a requirement for all libtbx_refresh.py and run_tests.py of cctbx modules to contain the line from __future__ import absolute_import, division, print_function I have modified those that I have write access to (everything in cctbx_project, all default modules, dials*, labelit*, phenix*, xia2*), but there may be others that I am not aware of/do not use/do not have access to. (While you are at it ideally you would want to make sure these files are valid Python2 and 3 code, but that is not strictly required at this time.) For more information on the patch that requires this change see https://github.com/cctbx/cctbx_project/commit/ecd7192930961fde31c4ba29a049b… -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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