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• 70c62d014e Merge branch 'main' into feat/warehouse feat/warehouse Alyssa Travitz 2026-03-05 13:58:18 -08:00
• 7fb793c7f5 First go at dummy context cache dummy_context_septop hannahbaumann 2026-03-05 14:51:23 +01:00
• 230ba2f1e7 add pickleoptions setting fix/ligand_network_names_dropped Alyssa Travitz 2026-03-04 13:44:48 -08:00
• fc3476137a add test that captures failed roundtrip Alyssa Travitz 2026-03-04 10:44:40 -08:00
• c798e58866 try to make mypy happy again hannahbaumann 2026-03-03 17:21:49 +01:00
• d715d1126b Make mypy happy hannahbaumann 2026-03-03 17:10:30 +01:00
• c228e52927 Make test slow again hannahbaumann 2026-03-03 16:06:44 +01:00
• 6e848d8962 Fix for box vectors hybtop hannahbaumann 2026-03-03 15:59:57 +01:00
• d7468b69d1 Add news entry hannahbaumann 2026-03-03 10:05:15 +01:00
• eba62823b4 Merge branch 'main' into membrane_prototype Hannah Baumann 2026-03-03 10:01:49 +01:00
• d0cc4c7938 pin interchange (#1860) Alyssa Travitz 2026-03-02 09:42:14 -08:00
• 44b3c62da2 fix zenodo url fix_zenodo_link Alyssa Travitz 2026-02-26 16:17:34 -08:00
• bccc53c5e1 remove force lookups by looping and use hashing Josh Horton 2026-02-26 16:05:09 +00:00
• f06a7ddc10 remove unused code, clean up function Josh Horton 2026-02-26 12:01:58 +00:00
• 49446651ec Merge remote-tracking branch 'origin/htf_speed' into htf_speed Josh Horton 2026-02-26 10:55:14 +00:00
• b093c2ddeb sort the exception key for storing and lookups Josh Horton 2026-02-26 10:54:37 +00:00
• 033e105315 Merge branch 'main' into htf_speed Josh Horton 2026-02-26 10:47:16 +00:00
• a64bd4427e Update openfe analysis pin (#1859) Mike Henry 2026-02-25 12:27:02 -07:00
• 591c9b70fc deprecate perses functionality (#1857) Alyssa Travitz 2026-02-25 10:40:34 -08:00
• e976064471 remove time calls Josh Horton 2026-02-25 17:06:59 +00:00
• 92da7371fb speed up torsions and nonbonded htf force creation Josh Horton 2026-02-25 16:02:58 +00:00
• 99d125863b [pre-commit.ci] auto fixes from pre-commit.com hooks pre-commit-ci[bot] 2026-02-24 14:11:39 +00:00
• e8b1e291e1 add more tests for adaptive settings and others hannahbaumann 2026-02-24 15:10:33 +01:00
• d6f4fc42ed Update SepTop results settings hannahbaumann 2026-02-24 14:04:56 +01:00
• 31e4d72236 Merge branch 'membrane_prototype' of https://github.com/OpenFreeEnergy/openfe into membrane_prototype hannahbaumann 2026-02-24 13:52:41 +01:00
• 13786dbe3f Update test files hannahbaumann 2026-02-24 13:52:34 +01:00
• 7254ee794f [pre-commit.ci] auto fixes from pre-commit.com hooks pre-commit-ci[bot] 2026-02-24 12:19:58 +00:00
• 1af9cc6848 small fixes hannahbaumann 2026-02-24 13:15:23 +01:00
• f12d806e68 some fixes hannahbaumann 2026-02-24 13:13:07 +01:00
• f30578ef59 some fixes hannahbaumann 2026-02-24 13:11:47 +01:00
• a9dae30b18 [pre-commit.ci] auto fixes from pre-commit.com hooks pre-commit-ci[bot] 2026-02-24 10:08:26 +00:00
• 22bdbe4c60 Test mypy failure 2 hannahbaumann 2026-02-24 11:06:08 +01:00
• 201d9faf67 Merge branch 'membrane_prototype' of https://github.com/OpenFreeEnergy/openfe into membrane_prototype hannahbaumann 2026-02-24 11:03:58 +01:00
• a148ae8d52 Test mypy failure hannahbaumann 2026-02-24 11:03:07 +01:00
• db33dd2dc1 Apply suggestion from @hannahbaumann Hannah Baumann 2026-02-24 10:47:26 +01:00
• 8652214060 Remove unnecessary imports hannahbaumann 2026-02-24 10:40:04 +01:00
• 1720e007c1 Roundtrip box vectors to remove vec3 issues hannahbaumann 2026-02-24 10:38:34 +01:00
• 20dbdf9bc0 Roundtrip box vectors to remove vec3 issues hannahbaumann 2026-02-24 10:38:31 +01:00
• 676f4c6fde Fix system creation tests hannahbaumann 2026-02-23 17:36:36 +01:00
• db0bc3e560 fix mypy hannahbaumann 2026-02-23 15:50:36 +01:00
• 93e9d544d6 Address review comments 3 hannahbaumann 2026-02-23 15:40:51 +01:00
• e9187fdabb Address review comments 2 hannahbaumann 2026-02-23 15:26:47 +01:00
• ff5c0c3ffe Update src/openfe/tests/protocols/openmm_abfe/test_abfe_protocol.py Hannah Baumann 2026-02-23 14:52:54 +01:00
• 33e269481c Update src/openfe/tests/protocols/openmm_abfe/test_abfe_protocol.py Hannah Baumann 2026-02-23 14:52:24 +01:00
• d8d80512d4 Update src/openfe/tests/protocols/openmm_abfe/test_abfe_protocol.py Hannah Baumann 2026-02-23 14:51:53 +01:00
• a31527c0d9 Update src/openfe/tests/protocols/openmm_abfe/test_abfe_protocol.py Hannah Baumann 2026-02-23 14:51:07 +01:00
• 20fcd05efd update doc string hannahbaumann 2026-02-23 14:43:50 +01:00
• 949eaeb359 Merge branch 'membrane_prototype' of https://github.com/OpenFreeEnergy/openfe into membrane_prototype hannahbaumann 2026-02-23 14:41:03 +01:00
• 775b6194e5 Address review comments 1 hannahbaumann 2026-02-23 14:40:58 +01:00
• 2eaa4a1efa Update src/openfe/protocols/openmm_utils/system_validation.py Hannah Baumann 2026-02-23 13:06:51 +01:00
• db4ba21f76 Update src/openfe/protocols/openmm_rfe/_rfe_utils/relative.py Hannah Baumann 2026-02-23 13:05:34 +01:00
• 39793ea5c2 Update src/openfe/protocols/openmm_afe/equil_binding_afe_method.py Hannah Baumann 2026-02-23 13:04:47 +01:00
• de778dec2f Update src/openfe/protocols/openmm_afe/equil_binding_afe_method.py Hannah Baumann 2026-02-23 13:03:51 +01:00
• c2feb3378d Small fix hannahbaumann 2026-02-20 13:47:44 +01:00
• eddd3d21eb Merge branch 'main' into membrane_prototype Hannah Baumann 2026-02-20 13:46:17 +01:00
• 3ec132da1b Update env file hannahbaumann 2026-02-18 08:54:17 +01:00
• f506841c22 run contraint pytorch to fix espaloma ci bug ci/fix_espaloma_bug Alyssa Travitz 2026-02-17 17:40:24 -08:00
• f6cb213c89 add xfail to ahfe cpu test (#1851) Alyssa Travitz 2026-02-17 17:25:22 -08:00
• fd2477784a Merge branch 'main' of github.com:OpenFreeEnergy/openfe into feat/warehouse Alyssa Travitz 2026-02-17 16:18:53 -08:00
• 9f67fbf647 Merge branch 'main' into membrane_prototype Hannah Baumann 2026-02-17 16:37:31 +01:00
• df4ca998a3 mark slow tests hannahbaumann 2026-02-17 16:37:19 +01:00
• 24cb6d3611 Small fix hannahbaumann 2026-02-17 16:35:54 +01:00
• 90764128f6 Updated CHANGELOG for 1.9.1 (#1850) v1.9.1 Alyssa Travitz 2026-02-16 08:29:38 -08:00
• 8ed873a8b6 fix logging.config import in cli.py (#1849) Alyssa Travitz 2026-02-16 08:18:45 -08:00
• 53d3dad90f Safely close reporter and clear GPU contexts to avoid UnboundLocalErrors (#1846) Irfan Alibay 2026-02-16 16:14:16 +00:00
• e9a69c2e61 Merge branch 'main' into catch_logging_import_error catch_logging_import_error Alyssa Travitz 2026-02-16 07:06:24 -08:00
• 78b266c8dc Update tests hannahbaumann 2026-02-13 16:38:57 +01:00
• 3450d2c15c Merge branch 'membrane_prototype' of https://github.com/OpenFreeEnergy/openfe into membrane_prototype hannahbaumann 2026-02-13 10:16:55 +01:00
• 02ce210874 Remove files from before src layout change hannahbaumann 2026-02-13 10:16:50 +01:00
• 5cfbc61b39 Apply suggestion from @hannahbaumann Hannah Baumann 2026-02-13 10:00:22 +01:00
• 0039bbe8f3 change env to gufe main hannahbaumann 2026-02-13 09:59:54 +01:00
• 58a004d6c7 Merge branch 'main' into membrane_prototype Hannah Baumann 2026-02-13 09:56:40 +01:00
• d7e42552ab Merge branch 'membrane_prototype' of https://github.com/OpenFreeEnergy/openfe into membrane_prototype hannahbaumann 2026-02-13 09:56:22 +01:00
• ff2fec9bbd Fix solvent validation hannahbaumann 2026-02-13 09:56:14 +01:00
• 89d1948894 fix api break test (#1844) resume_htop_playground Mike Henry 2026-02-12 16:58:01 -07:00
• 545fd33ba4 Merge remote-tracking branch 'origin/main' into test/pymbar-with-numba test/pymbar-with-numba Mike Henry 2026-02-12 15:57:43 -07:00
• d26adc352b test to see if new number solver works in openfe Mike Henry 2026-02-12 15:55:24 -07:00
• 295b95ed74 WIP:tests should catch logging import error Alyssa Travitz 2026-02-12 14:13:59 -08:00
• 40b87ece29 Merge branch 'main' into membrane_prototype Hannah Baumann 2026-02-12 13:13:17 +01:00
• ad07917131 Release/v1.9.0 (#1835) v1.9.0 stable Alyssa Travitz 2026-02-11 10:21:55 -08:00
• 46e16e55ff DNM: test openfe 1.8.1 with gufe 1.8.0 tmp_test_v1.8.1_with_gufe_1.8.0 Alyssa Travitz 2026-02-11 10:21:26 -08:00
• 64ff6fd70a add --download-only option to openfe test (#1814) Alyssa Travitz 2026-02-11 08:41:00 -08:00
• 69d0986562 [pre-commit.ci] auto fixes from pre-commit.com hooks pre-commit-ci[bot] 2026-02-11 09:00:56 +00:00
• ede10d3afd Update ABFE results with new settings hannahbaumann 2026-02-11 09:59:53 +01:00
• 8b8529cccb Merge branch 'main' into membrane_prototype Hannah Baumann 2026-02-11 09:43:34 +01:00
• b81c9633d4 pin smirnoff99frosst (#1837) Alyssa Travitz 2026-02-10 14:23:41 -08:00
• 7ef93782e1 temporarily add pkg_resources as dep add_pkg_resources_tmp Alyssa Travitz 2026-02-10 07:53:10 -08:00
• 4586c5bc33 Update test abfe hannahbaumann 2026-02-10 13:55:19 +01:00
• 32c4a5e7b3 remove commented out lines hannahbaumann 2026-02-10 11:37:37 +01:00
• 481c0e934e Merge branch 'main' into membrane_prototype Hannah Baumann 2026-02-09 11:17:44 +01:00
• 93b4cb75f7 Add lipid ff in adaptive settings hannahbaumann 2026-02-06 15:14:03 +01:00
• c09629e377 numpy >=2.3.0 support (#1558) Alyssa Travitz 2026-02-05 12:51:19 -08:00
• 8577e43bdb changelog updates for 1.8.1 (#1832) Alyssa Travitz 2026-02-05 08:54:59 -08:00
• 46faada929 fix changelog links v1.8.1 release/1.8.1 Alyssa Travitz 2026-02-05 08:06:45 -08:00
• f74e644f45 Updated CHANGELOG for 1.8.1 Alyssa Travitz 2026-02-05 07:35:55 -08:00
• 5eec5ec97b fix pydantic deprecation of dict method - septop (#1831) Alyssa Travitz 2026-02-05 06:14:03 -08:00
• 9f8fd111ff fix pydantic deprecation of dict method - septop (#1831) Alyssa Travitz 2026-02-05 06:14:03 -08:00
• 173009c917 fix scope mismatch with zenodo data (#1828) Alyssa Travitz 2026-02-04 14:45:16 -08:00
• 50a5a80093 fix pydantic deprecation of copy method (#1829) Alyssa Travitz 2026-02-04 14:25:52 -08:00
• 3ccd3187fe fix pydantic deprecation of copy method Alyssa Travitz 2026-02-04 14:08:49 -08:00