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September 2023

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Subject	From	Date	Size
[git/cctbx_project] master: Use correct scope to define free-r label name (6c128739c5)	CCTBX commit	Sat, 30 Sep 2023 13:42:17 -0700	236 lines
[git/cctbx_project] master: Remove old functionctions (a9a156393e)	CCTBX commit	Fri, 29 Sep 2023 12:19:02 -0700	229 lines
[git/cctbx_project] master: Fix typo. (cd2dec93be)	CCTBX commit	Thu, 28 Sep 2023 16:03:14 -0700	95 lines
[git/cctbx_project] master: Support new way of using _struct_conf, presumably from AlphaFold database. (e93da4ed11)	CCTBX commit	Thu, 28 Sep 2023 15:54:41 -0700	1541 lines
[git/cctbx_project] master: smarter about metal coordination (6de07ca48f)	CCTBX commit	Thu, 28 Sep 2023 15:29:49 -0700	236 lines
[git/cctbx_project] master: function to get eLBOW from RDKit (31da313065)	CCTBX commit	Thu, 28 Sep 2023 15:29:31 -0700	260 lines
[git/cctbx_project] master: clarification of inter-residue restraints (143d1e9d2b)	CCTBX commit	Thu, 28 Sep 2023 15:26:36 -0700	162 lines
[git/cctbx_project] master: use correct method... (d157bdfeb0)	CCTBX commit	Thu, 28 Sep 2023 09:21:30 -0700	91 lines
[git/cctbx_project] master: fix for id_str in remediator (8db27d343f)	CCTBX commit	Wed, 27 Sep 2023 21:16:33 -0400	965 lines
[git/cctbx_project] master: fix for validation gui to sort geometry results by descending order (491324b5fa)	CCTBX commit	Wed, 27 Sep 2023 21:16:33 -0400	232 lines
[git/cctbx_project] master: more verbose output (6368426a36)	CCTBX commit	Wed, 27 Sep 2023 11:05:50 -0700	90 lines
[git/cctbx_project] master: more direct method (c21d8b2a40)	CCTBX commit	Wed, 27 Sep 2023 11:01:00 -0700	91 lines
[git/cctbx_project] master: update to parentage (fcde682b41)	CCTBX commit	Wed, 27 Sep 2023 09:58:07 -0700	1112 lines
[git/cctbx_project] master: CI: skip Python 2.7 syntax check for libtbx/auto_build/conda_build/create_custom_bin.py (a158b75921)	CCTBX commit	Wed, 27 Sep 2023 06:58:46 -0700	92 lines
[git/cctbx_project] master: cctbx: set default scattering table to preserve previous behavior (cea0903e88)	CCTBX commit	Wed, 27 Sep 2023 06:41:30 -0700	99 lines
[git/cctbx_project] master: conda: make all arguments required for create_custom_bin (beada549b4)	CCTBX commit	Wed, 27 Sep 2023 06:32:02 -0700	127 lines
[git/cctbx_project] master: conda: ensure that custom_bin is lowercase (877295bfff)	CCTBX commit	Tue, 26 Sep 2023 18:16:22 -0700	103 lines
[git/dxtbx] main: Break the DIALS/xfel circular dependency (#627) (02954eb2)	DXTBX commit	Tue, 26 Sep 2023 16:00:05 -0700	1839 lines
[git/cctbx_project] master: Break the DIALS/xfel circular dependency (#872) (57031407c1)	CCTBX commit	Tue, 26 Sep 2023 15:59:55 -0700	457 lines
[git/cctbx_project] master: added checks for special positions and overlapping ligands (6ff23328fe)	CCTBX commit	Tue, 26 Sep 2023 13:34:37 -0700	161 lines
[git/cctbx_project] master: Method for check for atoms in a selection on special positions (1304e4cdd2)	CCTBX commit	Tue, 26 Sep 2023 13:31:46 -0700	129 lines
[git/cctbx_project] master: conda: add script to create custom directory for package binaries (469e87ecfc)	CCTBX commit	Tue, 26 Sep 2023 12:10:26 -0700	302 lines
[git/cctbx_project] master: Add some experimental code to-be-added-later for production, set defaults (416f5ca13a)	CCTBX commit	Tue, 26 Sep 2023 10:50:10 -0700	407 lines
[git/cctbx_project] master: Generalize cctbx/statistics.py to work for electron and neutron data, as well as any of available x-ray tables (n_gaussian, it1992) and not only with wk1995 as it was hard-wired in the code. (4f0029d1a5)	CCTBX commit	Tue, 26 Sep 2023 10:50:10 -0700	392 lines
[git/cctbx_project] master: cctbx: add option to g_function to handle custom spacings (de45afd3cd)	CCTBX commit	Tue, 26 Sep 2023 10:48:14 -0700	147 lines
[git/cctbx_project] master: smtbx: fix text broken by ac5fa52 (a202f246a7)	CCTBX commit	Tue, 26 Sep 2023 09:38:22 -0700	96 lines
[git/cctbx_project] master: CCTBXParser: fix program name on Windows when the dispatcher is a batch file (e7847a50d5)	CCTBX commit	Tue, 26 Sep 2023 09:24:48 -0700	95 lines
[git/cctbx_project] master: new validate function and bug fix (858b449c06)	CCTBX commit	Mon, 25 Sep 2023 11:31:22 -0700	348 lines
[git/cctbx_project] master: quick fix (c153587cde)	CCTBX commit	Sun, 24 Sep 2023 12:49:35 -0700	97 lines
[git/cctbx_project] master: Converted to use DataManager and program template, extended to allow real map as input, and moved to Phenix as result. (0b9f97bed4)	CCTBX commit	Sat, 23 Sep 2023 11:22:23 -0700	443 lines
[git/cctbx_project] master: check for protons on ligands in QMR (3f3d2b338f)	CCTBX commit	Sat, 23 Sep 2023 08:18:03 -0700	663 lines
[git/cctbx_project] master: Improve use of G function (132d6b0187)	CCTBX commit	Fri, 22 Sep 2023 16:56:05 -0700	198 lines
[git/cctbx_project] master: Bug fix in phenix.douse (Reported by Rob). (7436c4eba1)	CCTBX commit	Fri, 22 Sep 2023 16:56:05 -0700	381 lines
[git/cctbx_project] master: standardized outlier and is_outlier() -> fixed RNA val gui bug (6eab6a8ebd)	CCTBX commit	Fri, 22 Sep 2023 17:34:57 -0400	193 lines
[git/cctbx_project] master: Cosym: Don't populate the wij matrix when the overlap is less than min_pairs (#929) (b75110b0a6)	CCTBX commit	Fri, 22 Sep 2023 14:04:54 -0400	179 lines
[git/cctbx_project] master: Remove test for removed functionality (2431bd42e5)	CCTBX commit	Fri, 22 Sep 2023 10:04:15 -0700	92 lines
[git/cctbx_project] master: Add more explanatory error messages for problems with map or sphere centre. (0171353d9b)	CCTBX commit	Fri, 22 Sep 2023 17:21:34 +0100	126 lines
[git/cctbx_project] master: Move get_selection_from_chain_dict to cctbx (20f0137885)	CCTBX commit	Thu, 21 Sep 2023 17:05:29 -0600	188 lines
[git/cctbx_project] master: Remove checking of scatterer.label from adopt_xray_structure (74fb1e70c0)	CCTBX commit	Thu, 21 Sep 2023 14:56:01 -0700	325 lines
[git/cctbx_project] master: Futher XFEL GUI updates (e31f6f7202)	CCTBX commit	Thu, 21 Sep 2023 14:29:21 -0700	323 lines
[git/cctbx_project] master: Support of long resname and chain ids for id_str() with tests. Behavior for short ids should stay the same. (a2ebabdde1)	CCTBX commit	Thu, 21 Sep 2023 14:28:35 -0700	1027 lines
[git/cctbx_project] master: remove tests for removed functionality (0919aeffb4)	CCTBX commit	Thu, 21 Sep 2023 11:35:20 -0700	94 lines
[git/cctbx_project] master: unused import (950aeab06f)	CCTBX commit	Thu, 21 Sep 2023 08:56:53 -0700	84 lines
[git/cctbx_project] master: Removing selection functionality from xray_structure that relies on scatterer.label content (ac5fa527d9)	CCTBX commit	Thu, 21 Sep 2023 08:41:00 -0700	653 lines
[git/cctbx_project] master: Marking strange functionality in xray_structure. (f19b80e4d7)	CCTBX commit	Wed, 20 Sep 2023 14:51:24 -0700	135 lines
[git/cctbx_project] master: More refactoring of id_str() (6e7a5c61f1)	CCTBX commit	Wed, 20 Sep 2023 14:51:23 -0700	241 lines
[git/cctbx_project] master: refactor id_str usage (7afe1f5120)	CCTBX commit	Wed, 20 Sep 2023 15:57:11 -0400	95 lines
[git/cctbx_project] master: refactor id_str() usage for finding altloc (d89e878793)	CCTBX commit	Wed, 20 Sep 2023 15:57:11 -0400	129 lines
[git/cctbx_project] master: update atom-finding for omegalyze (7ffb6d1151)	CCTBX commit	Wed, 20 Sep 2023 15:57:11 -0400	120 lines
[git/cctbx_project] master: refactor id_str usage and altlocs check (ac174dd21e)	CCTBX commit	Wed, 20 Sep 2023 15:57:11 -0400	255 lines
[git/cctbx_project] master: removed old comments re:id_str() (b1a624906f)	CCTBX commit	Wed, 20 Sep 2023 15:57:11 -0400	122 lines
[git/cctbx_project] master: Refactoring out incorrect usage of atom.id_str() (0529df344b)	CCTBX commit	Wed, 20 Sep 2023 11:24:11 -0700	250 lines
[git/cctbx_project] master: hierarchy.fits_in_pdb_format() implementation with tests. (059f7a1f94)	CCTBX commit	Wed, 20 Sep 2023 09:13:00 -0700	390 lines
[git/cctbx_project] master: added H as H-bond type (dfe7af9d8c)	CCTBX commit	Tue, 19 Sep 2023 14:08:08 -0700	186 lines
[git/cctbx_project] master: more checks (e5263abdb9)	CCTBX commit	Tue, 19 Sep 2023 13:44:48 -0700	95 lines
[git/cctbx_project] master: small changes for H-Bond type (98635617ce)	CCTBX commit	Tue, 19 Sep 2023 13:05:42 -0700	130 lines
[git/cctbx_project] master: removed need to reinterpret by implementing select on vDW and H-Bond objects (05fdcf2811)	CCTBX commit	Tue, 19 Sep 2023 11:58:13 -0700	211 lines
[git/cctbx_project] master: reorg and added help in PHIL (68352f6549)	CCTBX commit	Tue, 19 Sep 2023 11:52:39 -0700	206 lines
[git/cctbx_project] master: XFEL GUI updates (a50cc7e7aa)	CCTBX commit	Fri, 15 Sep 2023 06:06:37 +0900	436 lines
[git/cctbx_project] master: fix for mopac path on Windows (89c20f86b4)	CCTBX commit	Wed, 13 Sep 2023 17:30:50 +0100	95 lines
[git/cctbx_project] master: Add REMARK number (987) (3bbb957785)	CCTBX commit	Wed, 13 Sep 2023 04:11:30 -0600	187 lines
[git/cctbx_project] master: Typo fix (3209f1ac62)	CCTBX commit	Tue, 12 Sep 2023 22:16:35 +0100	90 lines
[git/cctbx_project] master: bug fix for chiral_volume validation (2fef8a27cf)	CCTBX commit	Fri, 8 Sep 2023 18:31:33 -0400	105 lines
[git/cctbx_project] master: writes phenix.refine command (c37676dc2e)	CCTBX commit	Fri, 8 Sep 2023 11:58:32 -0700	167 lines
[git/cctbx_project] master: XFEL UI updates (67ebca3e97)	CCTBX commit	Thu, 7 Sep 2023 14:00:31 -0700	485 lines
[git/dxtbx] main: Use raw data instead of corrected data for cbf_writer (#660) (258a65ed)	DXTBX commit	Thu, 7 Sep 2023 15:49:37 +0000	167 lines
[git/cctbx_project] master: Turn into class, add update methods, plenty of tests (b0b5cddf4e)	CCTBX commit	Wed, 6 Sep 2023 19:16:42 -0700	1709 lines
[git/cctbx_project] master: small fix (d48f7daeeb)	CCTBX commit	Wed, 6 Sep 2023 10:01:16 -0700	93 lines
[git/dxtbx] main: DIALS 3.16.1 Changelog (593c0efa)	DXTBX commit	Wed, 6 Sep 2023 08:55:56 +0100	132 lines
[git/cctbx_project] master: Reduce2 speed2 (#923) (e280c8e20b)	CCTBX commit	Tue, 5 Sep 2023 16:16:39 -0400	427 lines
[git/cctbx_project] master: Set min_n_bins lower (60338c074d)	CCTBX commit	Sat, 2 Sep 2023 09:38:09 -0600	89 lines
[git/cctbx_project] master: Catch None (185a2bec6a)	CCTBX commit	Fri, 1 Sep 2023 12:07:22 -0600	137 lines
[git/cctbx_project] master: additional output for ligands (28e0bf2b4c)	CCTBX commit	Fri, 1 Sep 2023 10:42:07 -0700	187 lines
[git/cctbx_project] tag 'v2023.8' created	CCTBX commit	Fri, 1 Sep 2023 01:30:10 -0700	40 lines
[git/cctbx_project] master: Update CHANGELOG.rst for 2023.8 release (f1bbe7cd4d)	CCTBX commit	Fri, 1 Sep 2023 01:30:10 -0700	123 lines

CCTBX-COMMIT Archives

September 2023

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