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  • b12c2e871b Convert all amber ions (#242) Matt Thompson 2022-10-21 14:33:38 -05:00
  • 9309ba87b0 Bump codecov/codecov-action from 3.1.0 to 3.1.1 (#238) dependabot[bot] 2022-09-27 23:14:34 -07:00
  • 33d500e900 make sure we don't install the newest toolkit by mistake (#237) 0.11.2 Mike Henry 2022-09-20 15:05:52 -07:00
  • 35496e5095 Fix toolkit tests (#227) Mike Henry 2022-09-15 13:59:04 -07:00
  • 59d99b18b8 Add back durations argument 227-codecov Matthew W. Thompson 2022-09-15 07:36:40 -05:00
  • 1b666b5ce7 Simplify coverage arguments Matthew W. Thompson 2022-09-15 07:33:50 -05:00
  • 9538308705 Add __init__.py in /tests/ submodule Matthew W. Thompson 2022-09-15 07:34:14 -05:00
  • fe720f2da7 Switch back to codecov Matthew W. Thompson 2022-09-14 10:40:57 -05:00
  • a3b3cd0b6a Try uploading again Matthew W. Thompson 2022-09-14 08:01:48 -05:00
  • 432985ee66 Just try to get stuff passing Matthew W. Thompson 2022-09-13 23:19:17 -05:00
  • ed42f7b4e0 Fiddle with path Matthew W. Thompson 2022-09-13 22:42:22 -05:00
  • eaf8c4c5e7 Drop pytest-xdist arg Matthew W. Thompson 2022-09-13 17:50:33 -05:00
  • 82e7f2e500 Debug Matthew W. Thompson 2022-09-13 16:56:27 -05:00
  • c7461bf533 Merge remote-tracking branch 'upstream/fix-toolkit-tests' into fix-toolkit-tests Matthew W. Thompson 2022-09-13 16:47:39 -05:00
  • 6f2d2692e2 Merge branch 'coverage' into fix-toolkit-tests Matthew W. Thompson 2022-09-13 16:46:42 -05:00
  • a8bc518b15 Add back some tests coverage Matthew W. Thompson 2022-09-13 16:40:02 -05:00
  • 011ab21176 Fix syntax Matthew W. Thompson 2022-09-13 16:32:28 -05:00
  • d5eb9dfa99 Try directly uploading coverage report Matthew W. Thompson 2022-09-13 16:28:36 -05:00
  • c6e2504fad Merge branch 'main' into fix-toolkit-tests Matt Thompson 2022-09-10 08:19:31 -05:00
  • 550a3434de Merge branch 'main' into no-py310-macos no-py310-macos Matt Thompson 2022-09-09 23:18:49 -05:00
  • e7f2fe34e5 Merge pull request #196 from openmm/dependabot/github_actions/actions/checkout-3.0.2 Matt Thompson 2022-09-09 22:03:31 -05:00
  • d2b28c0a65 Turn off macos + Python 3.10 tests Matthew W. Thompson 2022-09-09 20:21:06 -05:00
  • 2aba880e16 Merge branch 'main' into dependabot/github_actions/actions/checkout-3.0.2 Matt Thompson 2022-09-09 20:15:31 -05:00
  • b5be79ebb2 Merge pull request #197 from openmm/dependabot/github_actions/codecov/codecov-action-3.1.0 Matt Thompson 2022-09-09 20:15:15 -05:00
  • 4313e81340 Run pyupgrade --py38-plus Matthew W. Thompson 2022-09-09 19:53:12 -05:00
  • 88269695e0 Fix pathing in Amber conversion Matthew W. Thompson 2022-09-09 19:50:27 -05:00
  • e3e22a9313 Try to fix exclusions in CI matrix Matthew W. Thompson 2022-09-09 19:21:34 -05:00
  • 8567843643 Update action versions Matthew W. Thompson 2022-09-09 19:10:34 -05:00
  • 0b7bb9fe78 Track duration of longest 20 tests Matthew W. Thompson 2022-09-09 19:02:01 -05:00
  • d80137180d Fix test Matthew W. Thompson 2022-09-09 18:59:53 -05:00
  • a5a2f2f11e Merge branch 'main' into dependabot/github_actions/actions/checkout-3.0.2 Matt Thompson 2022-09-09 18:37:58 -05:00
  • bc278d5127 Merge branch 'main' into dependabot/github_actions/codecov/codecov-action-3.1.0 Matt Thompson 2022-09-09 18:37:50 -05:00
  • 0e256869b7 Skip ff14SB being treated as a small molecule Matthew W. Thompson 2022-09-09 18:35:37 -05:00
  • 0c9e2d5eb2 Exclude Python 3.10 on macOS Matthew W. Thompson 2022-09-09 16:25:23 -05:00
  • 06fe354b21 Fix more tests Matthew W. Thompson 2022-09-09 16:20:13 -05:00
  • cb317384b5 Fix more tests Matthew W. Thompson 2022-09-09 15:57:28 -05:00
  • 996c31eeba Clean up un-used imports Matthew W. Thompson 2022-09-09 15:11:10 -05:00
  • 5c62eb7705 Update some tests Matthew W. Thompson 2022-09-09 14:51:23 -05:00
  • 77d38e978a More fixes Matthew W. Thompson 2022-09-09 14:12:15 -05:00
  • 2ff71894cc Use pip Matthew W. Thompson 2022-09-09 13:52:15 -05:00
  • 6dc6e605cc Merge remote-tracking branch 'upstream/main' into fix-toolkit-tests Matthew W. Thompson 2022-09-09 12:34:31 -05:00
  • 140bc79930 Tweak CI: Switch to Micromamba, pin to supported OpenFF Toolkit versions (#232) Matt Thompson 2022-09-09 12:29:32 -05:00
  • 5189012409 Fix YAML syntax Matthew W. Thompson 2022-09-09 11:13:23 -05:00
  • 1caf662553 Merge remote-tracking branch 'upstream/fix-toolkit-tests' into fix-toolkit-tests Matthew W. Thompson 2022-09-09 11:10:57 -05:00
  • 1124fc6fe8 Merge branch 'no-symlink' into fix-toolkit-tests Matthew W. Thompson 2022-09-09 11:10:19 -05:00
  • 29b17be221 Merge branch 'micromamba' into no-symlink no-symlink Matthew W. Thompson 2022-09-09 10:40:51 -05:00
  • 6bacb65878 Merge remote-tracking branch 'upstream/main' into micromamba Matthew W. Thompson 2022-09-08 14:27:18 -05:00
  • 3936b1bd4d Switch to micromamba for setting up conda environment Matthew W. Thompson 2022-09-08 13:13:44 -05:00
  • e5e0f194eb Soft import whatever units module is used by the toolkit Matthew W. Thompson 2022-09-06 14:42:04 -05:00
  • edade4e7cc Fix finding Amber files in test Matthew W. Thompson 2022-09-06 13:53:35 -05:00
  • 99aa52121b Update package installation in CI Matthew W. Thompson 2022-08-30 09:38:16 -05:00
  • 5a270723a1 Add boilerplate .gitignore Matthew W. Thompson 2022-08-30 09:31:13 -05:00
  • bc9c21ce7a Remove symlinking Matthew W. Thompson 2022-08-30 09:29:22 -05:00
  • 6af78a9b0a Explicitly move ffxml sources into entry point Matthew W. Thompson 2022-08-30 09:29:07 -05:00
  • adb270772d switch to micromamba Mike Henry 2022-08-24 10:51:15 -07:00
  • eaf7806827 add back in espaloma Mike Henry 2022-08-23 12:54:54 -07:00
  • bfad5e85ba Merge branch 'main' into fix-toolkit-tests Mike Henry 2022-08-19 16:53:17 -07:00
  • d4e6a07d89 add back in openeye toolkit (#226) Mike Henry 2022-08-19 16:51:57 -07:00
  • b3a8af97e6 install espaloma, but remove openmmforcefields Mike Henry 2022-08-19 16:49:12 -07:00
  • f06a347fd5 Fix some unit registries in tests Matthew W. Thompson 2022-08-15 10:17:28 -05:00
  • dbb7fa1817 Do not install Espaloma Matthew W. Thompson 2022-08-15 08:14:13 -05:00
  • 3495656ef5 Merge remote-tracking branch 'origin/fix-toolkit-tests' into fix-toolkit-tests Matthew W. Thompson 2022-08-15 08:08:21 -05:00
  • 8c7424f1da Merge branch 'main' into fix-toolkit-tests Mike Henry 2022-08-12 15:30:53 -07:00
  • 3e84351578 test branch protection Mike Henry 2022-08-12 15:25:04 -07:00
  • b82f1f3780 test branch protection Mike Henry 2022-08-12 15:21:41 -07:00
  • cf9abe273b test branch protection Mike Henry 2022-08-12 15:12:00 -07:00
  • 8901ec45b8 make CI work on 'main' branch Mike Henry 2022-08-12 15:10:23 -07:00
  • dfeaf59b2e make sure the package didn't get installed before we install it Mike Henry 2022-08-12 15:03:11 -07:00
  • ad63a3a5ff Merge branch 'main' into dependabot/github_actions/codecov/codecov-action-3.1.0 Mike Henry 2022-08-12 14:50:20 -07:00
  • 7efb0c6cf5 Merge branch 'main' into dependabot/github_actions/actions/checkout-3.0.2 Mike Henry 2022-08-12 14:50:13 -07:00
  • 0833632da7 Fix syntax Matthew W. Thompson 2022-08-10 22:52:48 -05:00
  • c523e36503 Debug, add boilerplate .gitignore Matthew W. Thompson 2022-08-10 17:27:13 -05:00
  • 53c83c481c Use mamba for development Matthew W. Thompson 2022-08-10 14:37:10 -05:00
  • 6d687a6335 Update CI matrix Matthew W. Thompson 2022-08-10 14:35:28 -05:00
  • aaa611c918 Work through tests Matthew W. Thompson 2022-08-09 09:21:07 -05:00
  • 2401e6988d Naive unit refactor Matthew W. Thompson 2022-08-09 05:12:02 -05:00
  • 78c69c9a25 Try to ensure bash args thing is passed through Matthew W. Thompson 2022-08-09 04:43:46 -05:00
  • 0478946791 Possible fix to finish #191 Matthew W. Thompson 2022-08-09 04:30:34 -05:00
  • bdf5ebb3b6 Ensure 0.11.0 RC version of toolkit is installed Matthew W. Thompson 2022-08-09 04:26:25 -05:00
  • 684ec00b10 Merge pull request #223 from openmm/feat/add_openff-toolkit-testing-to-matrix 0.11.1 John Chodera 2022-08-05 13:23:44 -07:00
  • 51d1802bb2 fix Error #15: Initializing libiomp5.dylib, but found libomp.dylib already initialized. Mike Henry 2022-08-05 10:18:18 -07:00
  • 4834933ba4 fix syntax issues Mike Henry 2022-08-04 10:05:39 -07:00
  • ecfa15e34e pull espaloma from conda-froge Mike Henry 2022-08-04 10:00:51 -07:00
  • 09c9a33eb6 test newest version of the toolkit Mike Henry 2022-08-04 09:59:44 -07:00
  • a59b1445d8 Merge pull request #219 from rosemary-cresset/fix-#215 John Chodera 2022-08-04 10:52:01 -04:00
  • 23005bd4fc Merge branch 'master' into fix-#215 John Chodera 2022-08-04 00:02:27 -04:00
  • 459b651a1e Use fixed file name for gaff dat to avoid spaces Rosemary Mantell 2022-08-03 09:36:30 +01:00
  • 6f1de6fac2 Merge pull request #217 from rosemary-cresset/fix-#216 John Chodera 2022-08-02 14:55:24 -07:00
  • d5fe5d0d3b Merge pull request #218 from rosemary-cresset/fix-#214 John Chodera 2022-08-02 14:54:40 -07:00
  • 364c8e3200 Merge pull request #220 from openmm/feat/remove_openeye_check John Chodera 2022-08-02 14:05:08 -07:00
  • 445c356d9a Merge pull request #191 from mattwthompson/toolkit-update John Chodera 2022-08-02 14:04:17 -07:00
  • 6a19869112 missed a few bits on openeye removal Mike Henry 2022-08-01 14:54:57 -07:00
  • f37599b132 Merge branch 'master' into toolkit-update Mike Henry 2022-08-01 10:39:58 -07:00
  • f3cafadb3a Merge branch 'master' into dependabot/github_actions/actions/checkout-3.0.2 Mike Henry 2022-08-01 10:39:21 -07:00
  • 7a4c1d99dc Merge branch 'master' into dependabot/github_actions/codecov/codecov-action-3.1.0 Mike Henry 2022-08-01 10:39:13 -07:00
  • 2f151233ae remove oe license check Mike Henry 2022-08-01 10:37:33 -07:00
  • 5d07fb377d Fix #215: Copy gaff dat file to temp dir Rosemary Mantell 2022-07-15 13:22:47 +01:00
  • 248e7b88e6 Fix #214: Leave temp dir before raising exceptions Rosemary Mantell 2022-07-15 12:55:20 +01:00
  • 7eb612494d Fix #216: Remove % sign from parmchk2 command Rosemary Mantell 2022-07-15 12:33:28 +01:00
  • 068f36fc7f Merge pull request #213 from openmm/fix-#211 John Chodera 2022-07-14 10:19:17 +02:00