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[git/cctbx_project] master: Fix formatting (0b0c262ba8)
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Tue, 30 Apr 2024 16:47:27 -0600 |
154 lines |
[git/cctbx_project] master: Tidy-up Phenix: remove cctbx/command_line/xray_structure.show.py (a very simple wrapper) (24842fed36)
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Tue, 30 Apr 2024 15:44:18 -0700 |
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[git/cctbx_project] master: Allow user to set params (94e8e44a87)
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Tue, 30 Apr 2024 13:29:43 -0600 |
457 lines |
[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/ntc_validation.py (dispatcher was cctbx.development.ntc_validation) (199ba5228f)
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Tue, 30 Apr 2024 10:58:35 -0700 |
611 lines |
[git/cctbx_project] master: Catch None (66715ddb1f)
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Tue, 30 Apr 2024 08:01:56 -0600 |
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[git/dxtbx] main: Tweak gain for ELDICO ED-1 (#732) (2732092d)
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Tue, 30 Apr 2024 14:59:45 +0100 |
138 lines |
[git/dxtbx] main: Update goniometer for FormatISISSXD (#731) (4b643994)
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Tue, 30 Apr 2024 11:05:57 +0100 |
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[git/dxtbx] main: Multi-axis goniometer needs `axes=` not `axis=` (#730) (52893321)
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Tue, 30 Apr 2024 09:27:21 +0100 |
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[git/cctbx_project] master: Tidy-up Phenix: remove call of mmtbx.fmodel_simple (nothing was actually tested). (32e26ba2bb)
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Mon, 29 Apr 2024 15:54:53 -0700 |
173 lines |
[git/cctbx_project] master: Fix energy_from_probability for prob=1 vs 0 (876171abf0)
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Mon, 29 Apr 2024 16:29:55 -0600 |
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[git/cctbx_project] master: cctbx: adjust tst_diffuse.py to run if dispatcher is not available (29be6611db)
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Mon, 29 Apr 2024 10:55:37 -0700 |
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[git/cctbx_project] master: Catch very large values (5b289829c4)
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Sun, 28 Apr 2024 11:57:45 -0600 |
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[git/cctbx_project] master: Catch inf (cab4d6faad)
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Sun, 28 Apr 2024 07:36:08 -0700 |
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[git/cctbx_project] master: Update expected output (b08f8edea7)
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Sat, 27 Apr 2024 14:36:42 -0700 |
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[git/cctbx_project] master: Catch additional geo restraints (b0e20496c8)
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Sat, 27 Apr 2024 12:13:44 -0600 |
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[git/cctbx_project] master: Remove max energy (8af474842b)
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Sat, 27 Apr 2024 08:46:11 -0600 |
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[git/cctbx_project] master: Matching holton script (86d0318abd)
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Sat, 27 Apr 2024 08:01:46 -0600 |
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[git/cctbx_project] master: Only one model (05b56992b9)
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Sat, 27 Apr 2024 05:29:59 -0700 |
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[git/cctbx_project] master: Continue with unknowns (679b3c7dbe)
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Sat, 27 Apr 2024 06:16:04 -0600 |
89 lines |
[git/cctbx_project] master: remove loftover comments (b8296ed847)
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Fri, 26 Apr 2024 21:30:23 -0700 |
115 lines |
[git/cctbx_project] master: Multiple fixes for t96 (0bc8b0bff2)
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Fri, 26 Apr 2024 21:25:37 -0700 |
570 lines |
[git/cctbx_project] master: fixes for remediator and improvements to test code (6a1e16cec6)
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Fri, 26 Apr 2024 23:54:02 -0400 |
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[git/cctbx_project] master: Enable adding water with alternative conformatons (first draft). (a479862b67)
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Fri, 26 Apr 2024 18:28:23 -0700 |
657 lines |
[git/cctbx_project] master: Add altloc aware filtering of newly added water and re-setting conformer_indices (ec70db6ed1)
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Fri, 26 Apr 2024 18:28:23 -0700 |
521 lines |
[git/cctbx_project] master: Do not compute map internally (this is very dirty) (8c2808e23d)
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Fri, 26 Apr 2024 18:28:23 -0700 |
487 lines |
[git/cctbx_project] master: Enable adding water with altlocs (fbf98da9ee)
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Fri, 26 Apr 2024 18:28:23 -0700 |
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[git/cctbx_project] master: make plots more transparent (a396fc6e76)
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Fri, 26 Apr 2024 18:28:23 -0700 |
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[git/cctbx_project] master: Keep track of relationshipt between altloc ID (letter) and conformer indices (95836fdc46)
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Fri, 26 Apr 2024 18:28:23 -0700 |
145 lines |
[git/cctbx_project] master: Test for sheet with long ids. (669ff59d9b)
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Fri, 26 Apr 2024 12:25:02 -0700 |
416 lines |
[git/cctbx_project] master: Fix test (db52a2a324)
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Fri, 26 Apr 2024 09:49:20 -0700 |
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[git/dxtbx] main: FormatROD set beam probe to electron for ED (#728) (8f409a9e)
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Fri, 26 Apr 2024 16:20:33 +0100 |
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[git/dxtbx] main: Allow ToF experiments to share models. (#721) (60782d71)
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Fri, 26 Apr 2024 15:11:29 +0100 |
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[git/cctbx_project] master: Bugfix: check all angles instead of just last one and add them one by one based on selection instead of discarding whole residue. (f934f66f79)
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Thu, 25 Apr 2024 12:50:22 -0700 |
152 lines |
[git/cctbx_project] master: Tidy-up Phenix: remove cctbx dispatcher for phenix.diffuse (e7fab010de)
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Thu, 25 Apr 2024 10:46:27 -0700 |
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[git/cctbx_project] master: Undowser2 (#988) (fd6731d747)
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Thu, 25 Apr 2024 07:09:02 -0400 |
209 lines |
[git/cctbx_project] master: Catch None (05b6df141b)
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Thu, 25 Apr 2024 03:03:17 -0600 |
194 lines |
[git/cctbx_project] master: Tidy-up Phenix: refactor mmtbx/command_line/matthews.py. Use program template. (57a747ad18)
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Wed, 24 Apr 2024 15:56:50 -0700 |
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[git/dxtbx] main: Add experiment type (#702) (6fcf9939)
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Wed, 24 Apr 2024 15:05:58 +0100 |
742 lines |
[git/dxtbx] main: Clean Clutter (ee74a3d9)
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Wed, 24 Apr 2024 08:47:50 +0100 |
127 lines |
[git/cctbx_project] master: bug fix for pdb remediator for RNA (a90a4f3bc5)
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Tue, 23 Apr 2024 10:49:04 -0400 |
135 lines |
[git/dxtbx] main: Fix profile, scaling models in Python 3.12 (#727) (e357acc7)
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Tue, 23 Apr 2024 09:28:01 +0000 |
220 lines |
[git/dxtbx] main: Remove XPASS on "Imageset slicing consistency" test (#726) (ece63b86)
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Tue, 23 Apr 2024 08:32:50 +0000 |
113 lines |
[git/dxtbx] main: Python 3.12 Compatibility (#725) (e0c47b64)
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Tue, 23 Apr 2024 09:17:04 +0100 |
1074 lines |
[git/cctbx_project] master: Better output and added final strain energy (471f4b8a07)
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Mon, 22 Apr 2024 12:08:53 -0700 |
689 lines |
[git/cctbx_project] master: move to development (107afe207f)
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Mon, 22 Apr 2024 12:08:53 -0700 |
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[git/cctbx_project] master: Version 2.4.0 of Reduce2 only outputs a single model if it is only optimizing a single model. It removes all other models before hydrogen addition, which is much faster. (#986) (800626ee14)
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Mon, 22 Apr 2024 13:59:30 -0400 |
387 lines |
[git/cctbx_project] master: Fix tst_grm_pickling.py by not using creating reference model with multi_out which cannot be pickled (2cb152daa0)
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Sun, 21 Apr 2024 06:03:17 -0700 |
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[git/dxtbx] main: Remove dials dependency from FormatSMVTimePix (#724) (884de378)
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Fri, 19 Apr 2024 17:06:57 +0000 |
114 lines |
[git/cctbx_project] master: update (47336b5b30)
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Thu, 18 Apr 2024 11:45:44 -0700 |
319 lines |
[git/cctbx_project] master: Reduce 2: Bugfix. Don't rename ligand atoms from v2-v3. Then these H atoms are considered missing. pH dependend restraints will kick in and make nonsensical restraints. Maybe this only happens for ligands in alt conf. (ff63b66d80)
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Thu, 18 Apr 2024 09:46:29 -0700 |
861 lines |
[git/dxtbx] main: XTC Streams: Allow stepping through by index (#709) (61b5a40f)
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Thu, 18 Apr 2024 15:58:45 +0100 |
291 lines |
[git/dxtbx] main: Handle image templates that don't use zero padding (#705) (24a50c75)
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Thu, 18 Apr 2024 09:37:22 +0100 |
658 lines |
[git/cctbx_project] master: Make sure all output goes to logs (68206dea28)
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Wed, 17 Apr 2024 13:20:25 -0700 |
113 lines |
[git/cctbx_project] master: Catch None (76bc515177)
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Wed, 17 Apr 2024 10:48:08 -0600 |
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[git/dxtbx] main: Bump version: 3.18.dev → 3.19.dev (dd77a692)
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Wed, 17 Apr 2024 17:16:24 +0100 |
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[git/dxtbx] main: dxtbx 3.19.0 Changelog (d15ff8c0)
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Wed, 17 Apr 2024 17:16:23 +0100 |
678 lines |
[git/dxtbx] tag 'v3.19.0' created
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Wed, 17 Apr 2024 17:16:23 +0100 |
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[git/cctbx_project] master: MMTBX: remove comparison of int with NoneType (#969) (c08b89ff22)
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Wed, 17 Apr 2024 12:00:52 +0100 |
190 lines |
[git/cctbx_project] master: Tidy-up Phenix: Fix mmtbx/command-line/matthews.py. (54643b8351)
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Tue, 16 Apr 2024 11:40:12 -0700 |
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[git/cctbx_project] master: rename dispatcher (4381b35ade)
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Tue, 16 Apr 2024 10:46:19 -0700 |
85 lines |
[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/water_screen.py. (922988aa06)
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Tue, 16 Apr 2024 10:38:19 -0700 |
253 lines |
[git/cctbx_project] master: Tidy-up Phenix: refactor tests (ae942b5f52)
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Tue, 16 Apr 2024 10:19:00 -0700 |
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[git/cctbx_project] master: Fix typo (f0f7d89135)
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Tue, 16 Apr 2024 04:41:15 -0700 |
91 lines |
[git/cctbx_project] master: Tidy-up Phenix: refactor code and test. (cb1642ecbb)
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Mon, 15 Apr 2024 14:55:00 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: refactor test (2b80a5b457)
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Mon, 15 Apr 2024 14:42:52 -0700 |
242 lines |
[git/cctbx_project] master: bugfix (242812a44b)
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Mon, 15 Apr 2024 13:08:57 -0700 |
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[git/cctbx_project] master: add option to save SK coordinates (5996cadf38)
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Mon, 15 Apr 2024 12:55:37 -0700 |
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[git/cctbx_project] master: Refactor test (7d38668052)
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Mon, 15 Apr 2024 11:56:12 -0700 |
239 lines |
[git/cctbx_project] master: Allow multi-chain models with gaps; remove unused function (8125acfc13)
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Mon, 15 Apr 2024 10:11:54 -0700 |
264 lines |
[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/validate_ions.py. Refactor test. (b55386d44f)
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Sat, 13 Apr 2024 11:10:57 -0700 |
333 lines |
[git/cctbx_project] master: Tidy-up Phenix: refactor test to avoid calling validate_ions cl tool. (5278cbc5bc)
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Sat, 13 Apr 2024 10:53:57 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/monomer_library.comp_as_motif.py (fa9cb79fcf)
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Fri, 12 Apr 2024 15:54:52 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/afitt.py (61d1399843)
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Fri, 12 Apr 2024 15:35:03 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/afitt_fd.py (1197426b5a)
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Fri, 12 Apr 2024 13:12:07 -0700 |
543 lines |
[git/cctbx_project] master: Make sure all tst files are removed after run. (38ea75ada5)
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Fri, 12 Apr 2024 12:52:45 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: Remove mmtbx/command_line/compute_map_coefficients.py and associated test. (5f69e3158c)
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Fri, 12 Apr 2024 12:04:48 -0700 |
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[git/cctbx_project] master: Remove obsolete import (da74948e79)
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Fri, 12 Apr 2024 12:01:04 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/extend_sidechains.py. Refactor associated test. (1921ef3b7f)
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Fri, 12 Apr 2024 10:58:56 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/show_suspicious_residues.py (94500431a5)
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Thu, 11 Apr 2024 13:50:38 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/simulate_low_res_data.py (0bb39bf803)
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Thu, 11 Apr 2024 13:03:53 -0700 |
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[git/cctbx_project] master: Clean up output (80feb53297)
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Thu, 11 Apr 2024 12:48:02 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/strip_model.py. It is a simple wrapper for mmtbx.refinement.select_best_starting_model.strip_model (ee29c1741d)
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Thu, 11 Apr 2024 12:39:28 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/validate_waters.py and refactor test mmtbx/validation/regression/tst_waters.py (7ff9a3c1c9)
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Thu, 11 Apr 2024 12:19:05 -0700 |
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[git/cctbx_project] master: README: switch nighly conda package tests to GitHub Actions (246c6b9afb)
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Thu, 11 Apr 2024 12:16:08 -0700 |
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[git/cctbx_project] master: Hydrogenate: disable check for unit cell content, so NMR models can be processed. (10585296b1)
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Thu, 11 Apr 2024 11:23:49 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/partial_omit_map.py (d450185545)
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Wed, 10 Apr 2024 15:58:25 -0700 |
553 lines |
[git/cctbx_project] master: Tidy-up Phenix: Remove mmtbx/command_line/flipbase.py and mmtbx/refinement/real_space/flipbase.py. It is not used anywhere. (8736203e15)
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Wed, 10 Apr 2024 15:25:45 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/get_related_ensemble.py (1b5cf77bc3)
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Wed, 10 Apr 2024 12:45:47 -0700 |
312 lines |
[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/fix_rama_outliers.py (e8e0e4dec5)
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Wed, 10 Apr 2024 12:36:14 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/command_line/compare_ligands.py. (a109d155d5)
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Wed, 10 Apr 2024 12:17:19 -0700 |
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[git/cctbx_project] master: CI: change trigger for testing (b8b57fac04)
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Wed, 10 Apr 2024 11:55:34 -0700 |
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[git/cctbx_project] master: CI: start testing conda packages with GitHub Actions (9365c718bf)
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Wed, 10 Apr 2024 11:52:34 -0700 |
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[git/cctbx_project] master: fix typo (e0b50d9953)
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Wed, 10 Apr 2024 11:48:05 -0700 |
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[git/cctbx_project] master: Tidy-up Phenix: cdl_lookup (3ee0436ad6)
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Wed, 10 Apr 2024 11:37:43 -0700 |
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[git/cctbx_project] master: Fix renmove H to remove_hd; use only_model() to require single model (33293589b5)
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Wed, 10 Apr 2024 12:35:56 -0600 |
128 lines |
[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/anneal_real_space (877314dc3a)
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Wed, 10 Apr 2024 11:03:18 -0700 |
300 lines |
[git/cctbx_project] master: Tidy-up Phenix: Remove tst fix_rotamer_outliers from list. Remove analyze_peptides command line program. (d2a453f599)
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Wed, 10 Apr 2024 10:55:22 -0700 |
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[git/cctbx_project] master: allow generation of residue dict; regenerate H atoms in holton_geometry_validation.py (c7589dead6)
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Wed, 10 Apr 2024 11:48:06 -0600 |
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[git/cctbx_project] master: Tidy formatting (0ce29948d6)
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Tue, 9 Apr 2024 14:38:13 -0600 |
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[git/cctbx_project] master: Tidy-up Phenix: remove mmtbx/water_screen (11d8092fb8)
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Tue, 9 Apr 2024 12:09:44 -0700 |
252 lines |
[git/dxtbx] main: Add versatility to Rayonix XTC class (#723) (bb933728)
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Mon, 8 Apr 2024 15:55:53 -0700 |
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[git/cctbx_project] master: Tidy up Phenix tools: remove mmtbx.analyze_static_disorder (922a961d65)
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Mon, 8 Apr 2024 13:16:43 -0700 |
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[git/cctbx_project] master: Adjust expectation (068c97a482)
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Mon, 8 Apr 2024 11:16:25 -0700 |
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[git/cctbx_project] master: libtbx: catch ValueError as well for rebuilding caches (9a7c8ad43c)
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Mon, 8 Apr 2024 10:57:11 -0700 |
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[git/cctbx_project] master: Example of using full chi-angle sampling to fit residue side-chain (by TomT request) (5db2e0f236)
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Fri, 5 Apr 2024 18:15:15 -0700 |
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[git/cctbx_project] master: Reduce: Better output file handling (b1c44f538f)
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Fri, 5 Apr 2024 11:36:02 -0700 |
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[git/cctbx_project] master: Hydrogenate: Better output (690a86bb52)
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Fri, 5 Apr 2024 10:03:14 -0700 |
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[git/cctbx_project] master: Needs more adjustment. (03501d08f0)
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Thu, 4 Apr 2024 21:19:46 -0700 |
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[git/cctbx_project] master: README: update Python 3.12 test URLs (1ec955094d)
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Thu, 4 Apr 2024 16:04:34 -0700 |
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[git/cctbx_project] master: Fix clash corrections (ab150dae4a)
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Thu, 4 Apr 2024 14:50:41 -0600 |
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[git/cctbx_project] master: Clean clutter (adad2c7e76)
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Thu, 4 Apr 2024 13:28:50 -0700 |
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[git/cctbx_project] master: Reduce2: propagate function name change. (eea8cbd4ff)
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Thu, 4 Apr 2024 13:27:04 -0700 |
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[git/cctbx_project] master: Hydrogenate: keep track of runtime. Cleanup. (f5648c4b4f)
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Thu, 4 Apr 2024 12:07:54 -0700 |
824 lines |
[git/cctbx_project] master: Reduce2 updates (#982) (66f832ea84)
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Thu, 4 Apr 2024 11:13:56 -0400 |
755 lines |
[git/cctbx_project] master: Set partial low occupancy to newsly added missing side chains (6073a85795)
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Wed, 3 Apr 2024 15:48:27 -0700 |
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[git/cctbx_project] master: Catch small negative number (6c204669ed)
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Wed, 3 Apr 2024 14:50:19 -0600 |
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[git/cctbx_project] master: Catch cases of None (bcc23d09f4)
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Wed, 3 Apr 2024 14:46:41 -0600 |
438 lines |
[git/cctbx_project] master: S (7c3a9ceba2)
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Wed, 3 Apr 2024 12:07:01 -0700 |
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[git/cctbx_project] master: Add test (30a9df76a4)
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Wed, 3 Apr 2024 12:20:26 -0600 |
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[git/cctbx_project] master: Add holton_geometry_validation tools (04aa95648e)
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Wed, 3 Apr 2024 12:08:00 -0600 |
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[git/cctbx_project] master: Fix indentation (83cbc3c6e4)
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Wed, 3 Apr 2024 09:47:10 -0700 |
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[git/cctbx_project] master: Simtbx: run test with cuda and dials only (cc8c9e28c3)
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Wed, 3 Apr 2024 09:29:13 -0700 |
96 lines |
[git/cctbx_project] master: Refactor out some instances of as_pdb_input() (480c9bc052)
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Tue, 2 Apr 2024 09:53:47 -0700 |
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[git/cctbx_project] master: Check for long chain ids (a66c5849a3)
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Tue, 2 Apr 2024 08:23:19 -0700 |
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