- cctbxbb - phenix-online.org

Berkeley Server Downtime (1/13 - 1/14)
by Billy Poon 15 Jan '17

15 Jan '17

Dear all, On Friday, January 13, our servers will be shut down starting at 5:00 pm Pacific for scheduled maintenance in our building. We expect that the servers will be available the next day (1/14) by 6:00 pm Pacific at the latest. 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/) 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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Re: [cctbxbb] iotbx.merging_statistics test failing: data file removed from phenix_regression
by richard.gildea＠diamond.ac.uk 06 Jan '17

06 Jan '17

Hi Tom, Thanks for the quick response! To run this specific test: $ libtbx.python $(libtbx.find_in_repositories iotbx/regression/tst_merging_statistics.py) The test also uses the file phenix_regression/wizards/unmerged.mtz which I guess was also removed with the same commit? $ grep phenix_regression $(libtbx.find_in_repositories iotbx/regression/tst_merging_statistics.py) if (not libtbx.env.has_module("phenix_regression")) : print "phenix_regression not configured, skipping." relative_path="phenix_regression/wizards/p9_se_w2.sca", relative_path="phenix_regression/harvesting/unmerged.sca", relative_path="phenix_regression/harvesting/refine.mtz", relative_path="phenix_regression/reflection_files/i_anomalous.mtz", relative_path="phenix_regression/wizards/unmerged.mtz", relative_path="phenix_regression/reflection_files/AUTOMATIC_DEFAULT_scaled_unmerged_WAVE1.mtz", $ libtbx.find_in_repositories phenix_regression/wizards/unmerged.mtz Sorry: libtbx.find_in_repositories: cannot locate "phenix_regression/wizards/unmerged.mtz" The other files still seem to be present in phenix_regression. 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 ________________________________________ From: Terwilliger, Thomas Charles [terwilliger(a)lanl.gov] Sent: 06 January 2017 15:57 To: Gildea, Richard (DLSLtd,RAL,LSCI); cctbxbb(a)phenix-online.org Cc: Terwilliger, Thomas Charles Subject: Re: iotbx.merging_statistics test failing: data file removed from phenix_regression Hi Richard, Thanks for pointing that out! I'll fix it. Yes, I deleted that file when I moved all the small files in phenix_regression/wizards/ into sub-directories. I made the mistake of assuming that only wizards/ regression tests used files in the wizards/ directory (I should have run all the cctbx regression tests to make sure). All the best, Tom T ________________________________________ From: richard.gildea(a)diamond.ac.uk <richard.gildea(a)diamond.ac.uk> Sent: Friday, January 6, 2017 8:51 AM To: cctbxbb(a)phenix-online.org; Terwilliger, Thomas Charles Subject: iotbx.merging_statistics test failing: data file removed from phenix_regression Hi all, The test for iotbx.merging_statistics has recently started failing as a result of one of the files it uses for testing being deleted, phenix_regression/wizards/p9_se_w2.sca: https://github.com/cctbx/cctbx_project/blob/master/iotbx/regression/tst_mer… Would it be possible to restore this file to phenix_regression so that the test will pass? $ svn log -r r3879 -v ------------------------------------------------------------------------ r3879 | terwill | 2016-12-29 02:48:15 +0000 (Thu, 29 Dec 2016) | 1 line Changed paths: D /trunk/wizards/000README D /trunk/wizards/4c5q.pdb D /trunk/wizards/ATP.pdb D /trunk/wizards/MM-all.tgz D /trunk/wizards/NAD.pdb D /trunk/wizards/PARAMS_1.eff D /trunk/wizards/a2u-data.mtz D /trunk/wizards/a2u-sigmaa.mtz D /trunk/wizards/a2u.sca D /trunk/wizards/a2u_short.pdb D /trunk/wizards/anb.pdb D /trunk/wizards/autosol_unmerged_False.std D /trunk/wizards/autosol_unmerged_True.std D /trunk/wizards/autosol_unmerged_p9.std D /trunk/wizards/bad_model.pdb D /trunk/wizards/check.xyz D /trunk/wizards/check_multiple_input_files_042908.tgz D /trunk/wizards/check_multiple_input_files_062608.tgz D /trunk/wizards/check_multiple_input_files_070508.tgz D /trunk/wizards/check_multiple_input_files_2011-03-03.tgz D /trunk/wizards/check_multiple_input_files_2011-06-29.tgz D /trunk/wizards/check_multiple_input_files_2011-11-04.tgz D /trunk/wizards/clean.com D /trunk/wizards/cocn.cif D /trunk/wizards/coords.pdb D /trunk/wizards/coords1.ali D /trunk/wizards/coords1.mtz D /trunk/wizards/coords1.pdb D /trunk/wizards/coords_A001.pdb D /trunk/wizards/coords_rna.pdb D /trunk/wizards/coords_rna_gap.pdb D /trunk/wizards/data_for_commands_in_doc.tgz D /trunk/wizards/find_all_ligands.eff D /trunk/wizards/find_all_ligands.standard D /trunk/wizards/find_ncs_ncs.standard D /trunk/wizards/find_ncs_resolve.standard D /trunk/wizards/fobs.mtz D /trunk/wizards/fobs_std.mtz D /trunk/wizards/fobs_std_edit.mtz D /trunk/wizards/gene-5.pdb D /trunk/wizards/generate.com D /trunk/wizards/get_cc_mtz_mtz.standard D /trunk/wizards/get_cc_mtz_pdb.standard D /trunk/wizards/ha.pdb D /trunk/wizards/ha_lig.pdb D /trunk/wizards/ha_perfect.pdb D /trunk/wizards/ha_perfect_2.pdb D /trunk/wizards/hipip.pdb D /trunk/wizards/hipip_2.sca D /trunk/wizards/hipip_shortseq.dat D /trunk/wizards/ignore.dat D /trunk/wizards/inf.sca D /trunk/wizards/ki.sca D /trunk/wizards/ligand.pdb D /trunk/wizards/mad.eff D /trunk/wizards/mad.mtz D /trunk/wizards/map_coeffs.mtz D /trunk/wizards/map_coeffs_1.mtz D /trunk/wizards/map_coeffs_2.mtz D /trunk/wizards/map_to_object.standard D /trunk/wizards/maps_only.standard D /trunk/wizards/mir.eff D /trunk/wizards/mlt.mtz D /trunk/wizards/mlt_gap.pdb D /trunk/wizards/mlt_regression.tgz D /trunk/wizards/mol1.pdb D /trunk/wizards/mol2.pdb D /trunk/wizards/mr_rosetta.eff D /trunk/wizards/mult_regr.tgz D /trunk/wizards/multi.pdb D /trunk/wizards/multi.pdb.mtz D /trunk/wizards/my_autobuild.eff D /trunk/wizards/my_automr.eff D /trunk/wizards/my_autosol.eff D /trunk/wizards/my_ligand.pdb D /trunk/wizards/my_ligandfit.eff D /trunk/wizards/my_target.pdb D /trunk/wizards/native.sca D /trunk/wizards/noligand.mtz D /trunk/wizards/omit_lig_results.list D /trunk/wizards/omit_regr.tgz D /trunk/wizards/p.pdb D /trunk/wizards/p21.sym D /trunk/wizards/p9-seq.dat D /trunk/wizards/p9-sites.xyz D /trunk/wizards/p9_ha.pdb D /trunk/wizards/p9_se_w2.sca D /trunk/wizards/part_mlt.pdb D /trunk/wizards/partial.pdb D /trunk/wizards/partial_refine_001.pdb D /trunk/wizards/partial_refine_001_map_coeffs.mtz D /trunk/wizards/peak.sca D /trunk/wizards/perfect.mtz D /trunk/wizards/perfect_rna.mtz D /trunk/wizards/phaser_1_offset.mtz D /trunk/wizards/pt.sca D /trunk/wizards/quick_clashlist.standard D /trunk/wizards/random.pdb D /trunk/wizards/random_0.7_mlt.mtz D /trunk/wizards/resolve_1_offset.mtz D /trunk/wizards/rna.seq D /trunk/wizards/run_multi.eff D /trunk/wizards/run_multi_new.eff D /trunk/wizards/seq.dat D /trunk/wizards/seq1.dat D /trunk/wizards/seq2.dat D /trunk/wizards/seq_mlt.dat D /trunk/wizards/short_seq.standard D /trunk/wizards/side.pdb D /trunk/wizards/sir_sad.eff D /trunk/wizards/sites_mlt.pdb D /trunk/wizards/smiles.dat D /trunk/wizards/solve.setup D /trunk/wizards/start.pdb D /trunk/wizards/starting_map.mtz D /trunk/wizards/test3.gz D /trunk/wizards/test9.gz D /trunk/wizards/test_ampl_int_autobuild.tgz D /trunk/wizards/test_labels_1.std D /trunk/wizards/test_labels_2.std D /trunk/wizards/test_labels_3.std D /trunk/wizards/test_missing.std D /trunk/wizards/test_multi.tgz D /trunk/wizards/test_ncs.standard D /trunk/wizards/test_ncs_find_ncs.standard D /trunk/wizards/test_ncs_lc.pdb D /trunk/wizards/test_resno.std D /trunk/wizards/test_resno.tgz D /trunk/wizards/unmerged.mtz D /trunk/wizards/w1.sca D /trunk/wizards/w1_rna.sca D /trunk/wizards/w2.sca remove unneeded files ------------------------------------------------------------------------ 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

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iotbx.merging_statistics test failing: data file removed from phenix_regression
by richard.gildea＠diamond.ac.uk 06 Jan '17

06 Jan '17

Hi all, The test for iotbx.merging_statistics has recently started failing as a result of one of the files it uses for testing being deleted, phenix_regression/wizards/p9_se_w2.sca: https://github.com/cctbx/cctbx_project/blob/master/iotbx/regression/tst_mer… Would it be possible to restore this file to phenix_regression so that the test will pass? $ svn log -r r3879 -v ------------------------------------------------------------------------ r3879 | terwill | 2016-12-29 02:48:15 +0000 (Thu, 29 Dec 2016) | 1 line Changed paths: D /trunk/wizards/000README D /trunk/wizards/4c5q.pdb D /trunk/wizards/ATP.pdb D /trunk/wizards/MM-all.tgz D /trunk/wizards/NAD.pdb D /trunk/wizards/PARAMS_1.eff D /trunk/wizards/a2u-data.mtz D /trunk/wizards/a2u-sigmaa.mtz D /trunk/wizards/a2u.sca D /trunk/wizards/a2u_short.pdb D /trunk/wizards/anb.pdb D /trunk/wizards/autosol_unmerged_False.std D /trunk/wizards/autosol_unmerged_True.std D /trunk/wizards/autosol_unmerged_p9.std D /trunk/wizards/bad_model.pdb D /trunk/wizards/check.xyz D /trunk/wizards/check_multiple_input_files_042908.tgz D /trunk/wizards/check_multiple_input_files_062608.tgz D /trunk/wizards/check_multiple_input_files_070508.tgz D /trunk/wizards/check_multiple_input_files_2011-03-03.tgz D /trunk/wizards/check_multiple_input_files_2011-06-29.tgz D /trunk/wizards/check_multiple_input_files_2011-11-04.tgz D /trunk/wizards/clean.com D /trunk/wizards/cocn.cif D /trunk/wizards/coords.pdb D /trunk/wizards/coords1.ali D /trunk/wizards/coords1.mtz D /trunk/wizards/coords1.pdb D /trunk/wizards/coords_A001.pdb D /trunk/wizards/coords_rna.pdb D /trunk/wizards/coords_rna_gap.pdb D /trunk/wizards/data_for_commands_in_doc.tgz D /trunk/wizards/find_all_ligands.eff D /trunk/wizards/find_all_ligands.standard D /trunk/wizards/find_ncs_ncs.standard D /trunk/wizards/find_ncs_resolve.standard D /trunk/wizards/fobs.mtz D /trunk/wizards/fobs_std.mtz D /trunk/wizards/fobs_std_edit.mtz D /trunk/wizards/gene-5.pdb D /trunk/wizards/generate.com D /trunk/wizards/get_cc_mtz_mtz.standard D /trunk/wizards/get_cc_mtz_pdb.standard D /trunk/wizards/ha.pdb D /trunk/wizards/ha_lig.pdb D /trunk/wizards/ha_perfect.pdb D /trunk/wizards/ha_perfect_2.pdb D /trunk/wizards/hipip.pdb D /trunk/wizards/hipip_2.sca D /trunk/wizards/hipip_shortseq.dat D /trunk/wizards/ignore.dat D /trunk/wizards/inf.sca D /trunk/wizards/ki.sca D /trunk/wizards/ligand.pdb D /trunk/wizards/mad.eff D /trunk/wizards/mad.mtz D /trunk/wizards/map_coeffs.mtz D /trunk/wizards/map_coeffs_1.mtz D /trunk/wizards/map_coeffs_2.mtz D /trunk/wizards/map_to_object.standard D /trunk/wizards/maps_only.standard D /trunk/wizards/mir.eff D /trunk/wizards/mlt.mtz D /trunk/wizards/mlt_gap.pdb D /trunk/wizards/mlt_regression.tgz D /trunk/wizards/mol1.pdb D /trunk/wizards/mol2.pdb D /trunk/wizards/mr_rosetta.eff D /trunk/wizards/mult_regr.tgz D /trunk/wizards/multi.pdb D /trunk/wizards/multi.pdb.mtz D /trunk/wizards/my_autobuild.eff D /trunk/wizards/my_automr.eff D /trunk/wizards/my_autosol.eff D /trunk/wizards/my_ligand.pdb D /trunk/wizards/my_ligandfit.eff D /trunk/wizards/my_target.pdb D /trunk/wizards/native.sca D /trunk/wizards/noligand.mtz D /trunk/wizards/omit_lig_results.list D /trunk/wizards/omit_regr.tgz D /trunk/wizards/p.pdb D /trunk/wizards/p21.sym D /trunk/wizards/p9-seq.dat D /trunk/wizards/p9-sites.xyz D /trunk/wizards/p9_ha.pdb D /trunk/wizards/p9_se_w2.sca D /trunk/wizards/part_mlt.pdb D /trunk/wizards/partial.pdb D /trunk/wizards/partial_refine_001.pdb D /trunk/wizards/partial_refine_001_map_coeffs.mtz D /trunk/wizards/peak.sca D /trunk/wizards/perfect.mtz D /trunk/wizards/perfect_rna.mtz D /trunk/wizards/phaser_1_offset.mtz D /trunk/wizards/pt.sca D /trunk/wizards/quick_clashlist.standard D /trunk/wizards/random.pdb D /trunk/wizards/random_0.7_mlt.mtz D /trunk/wizards/resolve_1_offset.mtz D /trunk/wizards/rna.seq D /trunk/wizards/run_multi.eff D /trunk/wizards/run_multi_new.eff D /trunk/wizards/seq.dat D /trunk/wizards/seq1.dat D /trunk/wizards/seq2.dat D /trunk/wizards/seq_mlt.dat D /trunk/wizards/short_seq.standard D /trunk/wizards/side.pdb D /trunk/wizards/sir_sad.eff D /trunk/wizards/sites_mlt.pdb D /trunk/wizards/smiles.dat D /trunk/wizards/solve.setup D /trunk/wizards/start.pdb D /trunk/wizards/starting_map.mtz D /trunk/wizards/test3.gz D /trunk/wizards/test9.gz D /trunk/wizards/test_ampl_int_autobuild.tgz D /trunk/wizards/test_labels_1.std D /trunk/wizards/test_labels_2.std D /trunk/wizards/test_labels_3.std D /trunk/wizards/test_missing.std D /trunk/wizards/test_multi.tgz D /trunk/wizards/test_ncs.standard D /trunk/wizards/test_ncs_find_ncs.standard D /trunk/wizards/test_ncs_lc.pdb D /trunk/wizards/test_resno.std D /trunk/wizards/test_resno.tgz D /trunk/wizards/unmerged.mtz D /trunk/wizards/w1.sca D /trunk/wizards/w1_rna.sca D /trunk/wizards/w2.sca remove unneeded files ------------------------------------------------------------------------ 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

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easy_mp.multi_core_run function
by R.D. Oeffner 19 Dec '16

19 Dec '16

Hi, I needed a way to do multiprocessing job runs in a simple fashion on a multicore PC. Gabor provided much of the underlying machinery in libtbx for that. But I have often found I'm wasting too much time setting it all up. So I crafted a small function, easy_mp.multi_core_run(), out of his example in Computational Crystallography Newsletter (2013). 4, p21 which does exactly that. Unlike easy_mp.parallel_map() this function continues if one of the jobs crashes catastrophically. It takes as arguments name of function to be parallelised, a list of argument tuples and number of processors to run on. As the jobs completes it returns an iterator of tuples of arguments with corresponding results. Example: def RunMyJob(args1, args2): pass def GatherResults(parmres): pass from libtbx import easy_mp argstuples = [(args1a, args2a), (args1b, args2b), (args1c, args2c) ] for i, parmres in enumerate(easy_mp.multi_core_run( RunMyJob, argstuples, nproc)): GatherResults( parmres ) I'm interested in comments or if this kind of simple function is already available elsewhere. 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 mobile: +44(0)7712 887162

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Making branches by accident
by Graeme.Winter＠diamond.ac.uk 19 Dec '16

19 Dec '16

Morning all I am seeing a certain amount of "Merge branch 'master' of github.com:cctbx/cctbx_project" coming through on the commits - this usually means you did not do a git pull -rebase before the git push. This can be set to the default by using the spell Markus sent out git config --global pull.rebase true This will need to be done on each machine you push from, else getting the habit of doing a git pull -rebase before push is a good one. We have had this on and off with DIALS but it tends to pass easily enough. What bad happens? Nothing really but the history becomes confusing... So: may be worth checking that you have the pull.rebase thing set? 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

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Re: [cctbxbb] issue tracker on https://github.com/cctbx/cctbx_project
by markus.gerstel＠diamond.ac.uk 10 Dec '16

10 Dec '16

Hi, Yes, we can do that with the tools we have. (Jenkins + Python + Github API) -Markus On 9 Dec 2016 16:13, Graeme.Winter(a)diamond.ac.uk wrote: Hi Nigel, all That could be harder but not beyond our capabilities I expect However the response seems to be a resounding go for it, so I’m sure the issue tracker will be activated RSN Best wishes Graeme From: cctbxbb-bounces(a)phenix-online.org [mailto:[email protected]] On Behalf Of Nigel Moriarty Sent: 09 December 2016 15:43 To: cctbx mailing list Subject: Re: [cctbxbb] issue tracker on https://github.com/cctbx/cctbx_project One feature that would be cool is to set a (say) weekly email to remind developers of the issues assigned to them. In my other collabs, there is a complaints that the issues are not being noticed... Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov<mailto:[email protected]> Fax : 510-486-5909 Web : CCI.LBL.gov<http://CCI.LBL.gov> On Fri, Dec 9, 2016 at 7:40 AM, Aaron Brewster <asbrewster(a)lbl.gov<mailto:[email protected]>> wrote: Also +1. I like how it's possible to reference issues in commits by using #, which then show up as links in the commit emails and website history. One can cite issue numbers, or even interact with them. For example, if your commit includes the phrase "closes #42" or "fixes #42", then issue 42 will be closed when you push your commit. It's Nifty. -Aaron On Fri, Dec 9, 2016 at 7:29 AM, Nigel Moriarty <nwmoriarty(a)lbl.gov<mailto:[email protected]>> wrote: We at Phenix would like to see how the issue/bug tracker works as it's an important feature we'd like to use when we migrate our other repos to GitHub. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709<tel:%28510%29%20486-5709> Email : NWMoriarty(a)LBL.gov<mailto:[email protected]> Fax : 510-486-5909<tel:%28510%29%20486-5909> Web : CCI.LBL.gov<http://CCI.LBL.gov> On Fri, Dec 9, 2016 at 6:23 AM, Luc Bourhis <luc_j_bourhis(a)mac.com<mailto:[email protected]>> wrote: Hi Graeme, Does anyone have an objection to opening up the issue tracker on […] Your thoughts? +1 Best wishes, Luc _______________________________________________ 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 _______________________________________________ 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

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issue tracker on https://github.com/cctbx/cctbx_project
by Graeme.Winter＠diamond.ac.uk 10 Dec '16

10 Dec '16

Good afternoon all Does anyone have an objection to opening up the issue tracker on https://github.com/cctbx/cctbx_project at the moment we make a lot of use of issue trackers for dials and xia2, and for cctbx this would be helpful - so we could for example host issues in a more appropriate place like https://github.com/dials/dials/issues/265 which would be more "at home" in cctbx Your thoughts? 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

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Moving cctbx to git
by markus.gerstel＠diamond.ac.uk 23 Nov '16

23 Nov '16

Hello everyone, As Aaron requested - here is an update regarding the move to GitHub. At this time if you want to commit code: *keep committing to Sourceforge*. Do not worry about leaving uncommitted changes in your SVN tree. Those can be migrated later. The Sourceforge cctbx repository history has now been migrated to GitHub. The repository lives at https://github.com/cctbx/cctbx. Please do not commit to this repository yet! Over the next few days the bootstrap script will be modified alongside the build servers to point to the GitHub repository. This means there will only be limited testing, and the produced builds will lag behind the development effort. To be listed as a developer on https://github.com/cctbx you need to set your visibility to public at https://github.com/orgs/cctbx/people<%20https:/github.com/orgs/cctbx/people>. You can also view some fancy graphs about the cctbx project history at https://github.com/cctbx/cctbx/graphs/contributors<%20https:/github.com/cctbx/cctbx/graphs/contributors> If you haven't done it before, now is a good time to set up your local installation of git to use your name and mail address with git config --global user.name "John Doe" git config --global user.email your_email(a)example.com<mailto:[email protected]> as well as this setting to avoid merge commits: git config --global pull.rebase true Note that you must set these on every computer you use! You may want to keep a copy of those commands around in case you ever get a new computer. You should use mail addresses registered with your github account, or - if you enable it in your github account - the anonymous address offered by github. You may want to use the time to sort out your ssh access keys with your GitHub account, and play around with git a bit. You can test that everything works using the temporary sandbox repository of cctbx. Here are some commands to get you started: git clone [email protected]:cctbx/cctbx-playground.git cd cctbx-playground echo some text >> some-file git add some-file git commit -m "some commit" git push git log Then go to https://github.com/cctbx/cctbx-playground/commits/master to see how other people will see your commits. The next steps: *Tuesday 8th November 2016, 11:59pm Pacific Time* *= Wednesday 9th November 2016, 07:59am GMT:* Sourceforge: Committing allowed. GitHub: Checkout/Cloning allowed, *Read-only*. We will update our build servers and the bootstrap script to refer to the git repositories. All commits still run into Sourceforge, and will be copied over to GitHub automatically every couple of hours. Since the build servers will only see code on GitHub, testing and deployment will be limited during this period. *Tuesday 22nd November 2016, 11:59pm Pacific Time* *= Wednesday 23rd November 2016, 07:59am GMT:* Sourceforge: *Read-only*. GitHub: Committing allowed We should have achieved a stable build on both Jenkins and Buildbot by this time. Change any website pointers from SF to GitHub. Instructions to migrate local developer repositories will be sent around. All future commits should go to GitHub only. Remaining commits on Sourceforge will be migrated to GitHub. -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 -- 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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Re: [cctbxbb] cctbxbb Digest, Vol 92, Issue 17
by Tijskens Engelbert 22 Nov '16

22 Nov '16

> Message: 2 > Date: Mon, 21 Nov 2016 13:22:20 +0000 > From: Gabor Bunkoczi <gabor.bunkoczi(a)googlemail.com> > To: cctbx mailing list <cctbxbb(a)phenix-online.org> > Subject: Re: [cctbxbb] convert an arbitrary point to one inside the > asymmetric unit > Message-ID: > <CABYxhoWJgnRWL0Tun6M9MzcQAWNfy77YMNRSqEw+L4_b5yFkvA(a)mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Engelbert, > > you can use the asu_mappings objects to compute this (there may be > something more suitable for regular grids). Here is a link to a tutorial > written by Ralf Grosse-Kunstleve, where this is explained: > > http://cci.lbl.gov/publications/download/iucrcompcomm_aug2004.pdf > > BW, Gabor I have looked into this, but if i understand it well, it does exactly the opposite of what i want: it extends the asymmetric unit to a spherical region and makes symmetric copies of some specified points in the (scatterers in the tutorial mentioned). i have points outside the asymmetric unit, and i want to find the corresponding points inside the asymmetric unit from which i can interpolate the electron density. kindest regards and still hoping … bert

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convert an arbitrary point to one inside the asymmetric unit
by Tijskens Engelbert 21 Nov '16

21 Nov '16

Hi, I am an experienced C++ and Python programmer, but new to cctbx. Can any tell me if there is an algorithm in cctbx available to convert an arbritrary point in direct space to the corresponding point in the asymmetric unit of a given space group? i can figure out how to convert it to the corresponding point in the unit cell at the origin, but from there to the asymmetric unit is unclear to me. I found the brick class which gives me the assymmetric unit from cctbx import crystal,sgtbx if __name__=='__main__': crystal_symmetry = crystal.symmetry( unit_cell=(3.5093,3.5093,3.5093,90,90,90) , space_group_symbol="229" # = "I m -3 m" ) sg = crystal_symmetry.space_group() brick = sgtbx.brick( sg.type() ) print brick I also found cctbx::sgtbx::asu and the classes therein, but they are largely undocumented. For the interested, this is the problem i want to solve: I have a (scalar) physical property P(r), depending on spatial position, presented as a 3D array on a regular grid over the unit cell (space group is known). I need to integrate P(r)*f(r), f(r) being an arbitrary function over a region of direct space, which typically comprises several unit cells. In order to reduce the memory footprint of the P array, i would like to restrict it to the space group’s asymmetric unit. All help is greatly appreciated. kindest regards, Dr [Engel]bert Tijskens HPC Analyst/Consultant Flemish Supercomputer Center vscentrum.be<http://vscentrum.be> HPC core facility CalcUA uantwerp.be/calcua<http://uantwerp.be/calcua> Computational mathematics www.uantwerpen.be/en/rg/cma<http://www.uantwerpen.be/en/rg/cma> University of Antwerp Middelheimlaan1 G.309, B-2020 Antwerp, Belgium engelbert.tijskens(a)uantwerpen.be<mailto:[email protected]> ++32 3 265 3879

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