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Mono Color

• 9e56233cd8 Add ff19SB and phospho cleanup: Evan Pretti 2025-03-13 12:07:34 -07:00
• 6b816bd9c2 Fix references for phosaa14SB and phosfb18 Evan Pretti 2025-03-11 13:52:59 -07:00
• b2178bfcd5 Add ff19ipq force field Evan Pretti 2025-03-11 12:28:31 -07:00
• 4b2ef72e44 Add phosfb18 force field Evan Pretti 2025-03-11 12:21:14 -07:00
• ea8650cef2 Add DNA OL21 forcefield Evan Pretti 2025-03-10 11:31:28 -07:00
• be5c865bdb Add GAFF 2.2.20 Evan Pretti 2025-03-10 11:10:37 -07:00
• 85e3e8ee84 Regenerate force field files Evan Pretti 2025-03-10 10:37:49 -07:00
• 7d416c8575 Fix issues with existing Amber conversion system Evan Pretti 2025-03-10 10:36:10 -07:00
• e6e6248af9 Maintenance updates (#355) 0.14.2 pre-commit-ci[bot] 2025-03-04 14:42:13 +00:00
• b941f77ad6 Merge pull request #367 from j-wags/remove-cmmremover Evan Pretti 2025-02-28 12:19:45 -08:00
• 423c488cf0 expand comment with more context Jeff Wagner 2025-02-27 17:26:05 -08:00
• 8941f7e7b9 undownpin interchange Jeff Wagner 2025-02-27 13:46:42 -08:00
• cf1293b661 Merge branch 'openmm:main' into remove-cmmremover Jeff Wagner 2025-02-27 13:45:46 -08:00
• 27b70f4bfc [pre-commit.ci] auto fixes from pre-commit.com hooks pre-commit-ci[bot] 2025-02-27 21:05:24 +00:00
• 07c097df73 actually import cmmotionremover Jeff Wagner 2025-02-27 13:05:15 -08:00
• f918615113 Implement code suggestions Jeff Wagner 2025-02-27 12:54:34 -08:00
• 7565e25d7c Test new ambertools 24 build (#361) Mike Henry 2025-02-27 12:44:36 -07:00
• ecb5ccdf9b try downpinning away from openff-interchange 0.4.2 (#366) Jeff Wagner 2025-02-27 07:04:04 -08:00
• d3f529e511 try removing cmmremover Jeff Wagner 2025-02-26 20:16:32 -08:00
• 7a32d2d109 Bump codecov/codecov-action from 4 to 5 (#353) dependabot[bot] 2024-11-15 21:32:44 +00:00
• 6e0c3c38b9 Bump mamba-org/setup-micromamba from 1 to 2 (#348) dependabot[bot] 2024-11-13 23:25:42 +00:00
• db6e7b2c42 [pre-commit.ci] pre-commit autoupdate (#349) pre-commit-ci[bot] 2024-11-13 16:26:11 -06:00
• f8d5408398 Bump Intel macOS image bump-intel-mac Matthew W. Thompson 2024-10-23 16:49:35 -05:00
• 72431bbbde run latest version of openmm in CI (#345) Mike Henry 2024-07-29 14:13:13 -07:00
• 051cbcbbb1 Remove shipping gaff/ffxml and read parms from parmchk2 (#344) 0.14.1 Mike Henry 2024-07-24 15:18:58 -07:00
• 38eb754ec9 re-enable gaff (#334) 0.14.0 Mike Henry 2024-07-19 10:46:23 -07:00
• b3fae57748 [pre-commit.ci] pre-commit autoupdate (#340) pre-commit-ci[bot] 2024-07-08 09:54:32 -05:00
• f94397947d make a new excpetion for dropping gaff support (#333) 0.13.0 Mike Henry 2024-05-03 13:50:30 -07:00
• a0b79a6489 linted all files (#332) Mike Henry 2024-05-03 12:03:50 -07:00
• 212d00ef42 Remove code paths that use old OpenFF Toolkit API (#323) Matt Thompson 2024-05-03 13:05:23 -05:00
• 54e6e4099e Add uniform, automated linting (#319) Matt Thompson 2024-05-03 12:48:05 -05:00
• 016c836988 Bump codecov/codecov-action from 3 to 4 (#322) dependabot[bot] 2024-05-03 15:46:06 +00:00
• 58b16a71af Add correct cutoffs to SMIRNOFF example (#324) Matt Thompson 2024-05-03 10:31:40 -05:00
• b685637bbe Temporarily remove GAFF because of parmchk2 issues (#329) Matt Thompson 2024-05-03 10:07:59 -05:00
• 972a75fa27 Refactor some tests to enable skipping GAFF temporarily-no-gaff Matthew W. Thompson 2024-05-02 16:45:37 -05:00
• db2c5e07e3 Remove Espaloma CI Matthew W. Thompson 2024-05-02 16:34:11 -05:00
• 00b750bd0c Remove Espaloma from test environment Matthew W. Thompson 2024-05-02 16:31:08 -05:00
• bf5c054acf Update Python and AmberTools versions, run tests in parallel Matthew W. Thompson 2024-05-02 16:13:31 -05:00
• 94b2f51d78 Drop automerge action Matthew W. Thompson 2024-05-02 16:09:23 -05:00
• dc57a31606 Drop OpenEye from tests Matthew W. Thompson 2024-05-02 16:04:35 -05:00
• aa267b21cb Temporarily remove GAFF because of parmchk2 issues Matthew W. Thompson 2024-05-02 15:47:50 -05:00
• 7149bc0fe0 Do not generate conformers that will not be used (#315) Matt Thompson 2023-12-20 15:15:29 -06:00
• d6a620dede Specify major version of checkout action (#314) Matt Thompson 2023-12-20 14:44:33 -06:00
• b5c14a13e2 Update partial charge assignment docs (#313) Matt Thompson 2023-12-20 14:42:09 -06:00
• 5d16bb1836 feat: Improve handling of NB 1-4 scaling factors (#318) George 2023-12-21 00:41:25 +04:00
• 637d551a44 fix badges + readme updates (#309) Mike Henry 2023-11-01 06:53:26 -07:00
• 9eb2e49a30 Merge pull request #305 from openmm/smirnoff-updates John Chodera 2023-10-26 11:22:56 +02:00
• b147a34ac1 Merge dependabot changes (#307) Matt Thompson 2023-10-23 17:08:30 -05:00
• e40ff9f2ef Update SMIRNOFF/OpenFF docs/examples Matthew W. Thompson 2023-10-19 08:46:44 -05:00
• b3e92a373c update versioneer 0.12.0 Mike Henry 2023-10-12 15:19:23 -07:00
• 6fe5f25474 Merge pull request #293 from openmm/fix/system_template_generator John Chodera 2023-10-11 18:11:03 -07:00
• ec15b9cb73 Skip problematic test that caused error due to invalid SMIRNOFF parameters John Chodera 2023-10-11 14:48:01 -07:00
• 1fee61ee6b Refactor GAFF template generator refactor-gaff-generator John Chodera 2023-10-10 16:09:17 -04:00
• b3b288628e remove defaults channel Mike Henry 2023-09-25 10:59:28 -07:00
• 7464a4b6c3 espaloma 0.3.2 in tests parameters Iván Pulido 2023-09-22 20:40:44 -04:00
• dfbbbf0aeb Default to nn when molecules has no charges Iván Pulido 2023-09-22 20:23:28 -04:00
• cc74477cbc Use latest Espaloma 0.3.x by default Iván Pulido 2023-09-22 20:11:40 -04:00
• 740d766dd7 fix ref ff in test Iván Pulido 2023-09-22 19:18:00 -04:00
• 96d00ad365 fix var name Iván Pulido 2023-09-22 19:11:13 -04:00
• 1a7a9ebb2b Merge branch 'main' into fix/system_template_generator Iván Pulido 2023-09-22 18:55:24 -04:00
• 158caef5a8 Basic testing keyword args for generator Iván Pulido 2023-09-22 18:53:24 -04:00
• c63949f241 Handling units. Better error message. Iván Pulido 2023-09-22 18:52:41 -04:00
• 175a928872 Espaloma+dgl now on conda-frge Iván Pulido 2023-09-22 18:51:27 -04:00
• 397049805c Allow parsing of offxml strings (#288) Josh Horton 2023-07-27 17:41:33 -04:00
• da5e8fab9b Error on custom force (#292) Matt Thompson 2023-07-20 12:58:24 -05:00
• 0724acf3f4 Merge branch 'main' into fix/system_template_generator Iván Pulido 2023-07-19 10:49:17 -04:00
• 8660a1afe8 Scattered fixes to get CI running (#290) Matt Thompson 2023-07-18 18:20:03 -05:00
• 72f3733e0b bump ci pin-ambertools22 Iván Pulido 2023-07-17 10:53:19 -04:00
• 69e753395e Pinning dgl <1.1 Iván Pulido 2023-07-14 10:38:58 -04:00
• 6a0e85abc9 Skipping water ffs in other tests as well Iván Pulido 2023-07-13 23:32:32 -04:00
• c8b6bb663b Skipping water ffs in test Iván Pulido 2023-07-13 22:55:41 -04:00
• 85781793f9 Removing python 3.11 -- incompatible with ambertools 22 Iván Pulido 2023-07-11 16:39:36 -04:00
• 805bde6e46 Adding 3.11 to CI Iván Pulido 2023-07-11 16:33:12 -04:00
• bead9e1179 Update devtools/conda-envs/test_env.yaml Iván Pulido 2023-07-11 16:31:07 -04:00
• 4256fc406b Dropping py 3.8 in CI Iván Pulido 2023-07-11 15:53:48 -04:00
• 10abd6ae37 Pinning ambertools version Iván Pulido 2023-07-11 15:45:48 -04:00
• 4d7c50ff84 Do not load water models no-unsupported-toolkit Matthew W. Thompson 2023-07-11 12:12:54 -05:00
• 2d92c7f41a Pin Ambertools 22 Matthew W. Thompson 2023-07-11 12:07:28 -05:00
• 5f6aba4253 Drop support for old API Matthew W. Thompson 2023-07-11 11:52:19 -05:00
• ac9881e092 Remove "old" toolkit API from automation Matthew W. Thompson 2023-07-11 11:43:41 -05:00
• c1987935f8 support user charges in EspalomaTemplateGenerator kt 2023-06-20 17:05:25 -04:00
• 2177606fc2 improve document and script interpretation for system_generators.py and template_generator.py kt 2023-06-13 19:04:11 -04:00
• 571eaec999 Removing Openeye from CI remove-openeye-ci Iván Pulido 2023-06-13 15:23:07 -04:00
• 87226a2808 Fix OPC3 bond length (#273) fix-tests Matt Thompson 2023-06-12 13:11:39 -05:00
• 98f3350299 Switch to setup-micromamba (#274) Matt Thompson 2023-06-12 12:44:00 -05:00
• 6d2c3dcd33 fix minor bug in EspalomaTempateGenerator from template_generator.py kt 2023-06-12 12:13:52 -04:00
• 58c4f1f9a1 remove print message from template_generators.py kt 2023-05-05 17:08:10 -04:00
• f8907ee3d8 fix template_generator_kwargs for system_generators.py kt 2023-05-05 17:04:43 -04:00
• a7e7bfe3be update template_generators.py kt 2023-05-05 16:44:38 -04:00
• 94deed7554 fix kwargs for EspalomaTemplateGenerator kt 2023-05-05 16:23:32 -04:00
• c071fa44ae change default espaloma force field to original setting kt 2023-05-05 16:05:09 -04:00
• 89da3e8c6b change ValueError when unsupported reference force field is called by EspalomaTemplateGenerator kt 2023-05-05 15:52:53 -04:00
• 8d40eb5432 support keywords for template generators kt 2023-05-05 14:18:04 -04:00
• 163289e81e add model.eval() after loading espaloma model kt 2023-05-05 11:39:16 -04:00
• d03a98ed49 Do not load water models as small molecule force fields skip-water-models Matthew W. Thompson 2023-04-26 15:23:19 -05:00
• 1b0dfe8534 Merge pull request #253 from openmm/fix-#252 John Chodera 2022-12-01 00:07:51 -08:00
• f735beef2b Revert conda environment change so we can test against pre- and post- 0.11 version of openff-toolkit John Chodera 2022-11-30 20:10:41 -05:00
• 220ecac811 Pin openff-toolkit >=0.11.3 due to bug noted in https://github.com/openmm/openmmforcefields/pull/253#issuecomment-1332933319 John Chodera 2022-11-30 19:27:24 -05:00
• e6ae96bb3b SystemGenerator should only add barostat if system is periodic John Chodera 2022-11-30 18:54:24 -05:00
• d78f2b8258 Update docstrings, run in CI (#240) Matt Thompson 2022-10-25 06:27:40 -05:00