GitHub / openpathsampling/openpathsampling / commits
| SHA | Message | Author | Date | Stats |
|---|---|---|---|---|
| 4a86ad79 | merge Merge pull request #1183 from dwhswenson/fix-openmm-rc-workflow |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
about 2 months ago | |
| 690882d7 | Revert "Enable in PRs for testing" | David W.H. Swenson <d****s@h****t> | about 2 months ago | |
| c22b84af | Enable in PRs for testing | David W.H. Swenson <d****s@h****t> | about 2 months ago | |
| 71b640e0 | Fix OpenMM RC test workflow | David W.H. Swenson <d****s@h****t> | about 2 months ago | |
| 644f3ed7 | merge Merge pull request #1176 from dwhswenson/dump-trajectories |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
2 months ago | |
| fe005232 | Implement review suggestions on contexlib.chdir | David W.H. Swenson <d****s@h****t> | 2 months ago | |
| 35454503 | Specialize error for empty trajectory case | David W.H. Swenson <d****s@h****t> | 2 months ago | |
| cd2ceb91 | merge Merge branch 'dump-trajectories' of github.com:dwhswenson/openpathsampling in... | David W.H. Swenson <d****s@h****t> | 2 months ago | |
| 0b8ea0ac | merge Merge branch 'master' of github.com:openpathsampling/openpathsampling into du... | David W.H. Swenson <d****s@h****t> | 2 months ago | |
| 1645ca32 |
Update openpathsampling/exports/steps/symlink_step_exporter.py
Co-authored-by: Copilot <1****t@u****m> |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
2 months ago | |
| 10a5729b | merge Merge pull request #1180 from dwhswenson/openmm-platform-serialization |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
2 months ago | |
| 637e3861 |
Update openpathsampling/tests/test_openmm_engine.py
Co-authored-by: Sander Roet <s****t@h****m> |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
2 months ago | |
| 2e318c64 | Switch _normalize_platform to match/case | David W.H. Swenson <d****s@h****t> | 4 months ago | |
| 9065ef08 | merge Merge branch 'master' of github.com:openpathsampling/openpathsampling into op... | David W.H. Swenson <d****s@h****t> | 4 months ago | |
| 45f4f408 | merge Merge pull request #1181 from dwhswenson/fix-numpy-singletons-simstore |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
4 months ago | |
| 3df24547 | Improve test for test_storable_function | David W.H. Swenson <d****s@h****t> | 4 months ago | |
| 1c40ae7a | Fix problems with scalarize singletons in numpy 2 | David W.H. Swenson <d****s@h****t> | 4 months ago | |
| ea714c17 | merge Merge branch 'openmm-platform-serialization' of github.com:dwhswenson/openpat... | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| 98d2ec7e | test to cover error case in _normalize_platform | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| e6f8b894 | merge Merge pull request #1179 from openpathsampling/docs_deploy |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
5 months ago | |
| 87c95256 | Modernize conf.py: pathlib and contextlib! | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| 69deb9c9 |
Apply suggestion from @Copilot
Co-authored-by: Copilot <1****t@u****m> |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
5 months ago | |
| 4a41b8e6 | OpenMMEngine: Persist `platform` | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| 37212d2a | Fixes for deploy_docs | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| d272e295 | merge Merge branch 'master' of github.com:openpathsampling/openpathsampling into do... | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| 85032041 | merge Merge pull request #1178 from dwhswenson/fix-pkg-resources |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
5 months ago | |
| 2bb02e2c | Add test for uncovered `raise` | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| 001faf1a | Better handling of sqrt for resampling variance | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| 2b3d1beb | fic numpy 2 issue collapsing len 1 array to scalar | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| d3915647 | Remove usage of `df.applymap` (pandas 3 support) | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| a6fee084 | Remove dependence on pkg_resources | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| 34cce77b | More testing for exports | David W.H. Swenson <d****s@h****t> | 5 months ago | |
| 4ec34e33 | merge Merge remote-tracking branch 'upstream/master' into dump-trajectories | David W.H. Swenson <d****s@h****t> | 7 months ago | |
| 72c3dd72 | merge Merge pull request #1169 from dwhswenson/spec0-dec2024 |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
7 months ago | |
| 84c984d3 | Move the ext into the responsibility of the writer | David W.H. Swenson <d****s@h****t> | 7 months ago | |
| c4552d9b | merge Merge branch 'master' into spec0-dec2024 |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
7 months ago | |
| 1aad121b | Cleanup some output changes from numpy | David W.H. Swenson <d****s@h****t> | 7 months ago | |
| c1d310d0 | Update notebook tests to include py313 | David W.H. Swenson <d****s@h****t> | 7 months ago | |
| 8d1d60a1 | merge Merge pull request #1175 from dwhswenson/conda-rc-check-v2 |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
7 months ago | |
| 4140e5d7 | Switch to conda-rc-check@v2 | David W.H. Swenson <d****s@h****t> | 7 months ago | |
| cb4017d9 | merge Merge branch 'master' of github.com:openpathsampling/openpathsampling into du... | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| f63ca01a | merge Merge pull request #1174 from dwhswenson/drop-numpy-pin |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| bc5d7ea3 | style | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| 9fc9d50c | fix incorrect approach to unnamed ensembles | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| 89de6169 | SymLinkStepExporter | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| ba5e76e1 | ignore openmmtools line that spits stderr in some cases | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| 4e0833f8 | fix broken notebooks for numpy 2 | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| c99979c1 | Drop numpy pin | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| 0c97c588 | fix for Python 3.13 hating features/base | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| 673a1a36 | merge Merge remote-tracking branch 'upstream/master' into spec0-dec2024 | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| cd8ebfc1 | merge Merge pull request #1173 from dwhswenson/update-autorelease |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| 92f76414 | Re-vendor actions for autorelease 0.6.1 | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| 47b9d9d4 | remove the old autorelease_check.py | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| ba2e2ca3 | (partially) Revert "see if install procedure needs to change" | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| ee33481e | Of course it can't find config that isn't committed! | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| 1616adef | Add ls to pwd debugging | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| 84227608 | see if install procedure needs to change | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| af18b448 | Use `autorelease check` instead of customs script | David W.H. Swenson <d****s@h****t> | about 1 year ago | |
| 3ae1ae14 | merge Merge remote-tracking branch 'upstream/master' into spec0-dec2024 | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| b1e93681 | merge Merge pull request #1172 from dwhswenson/mdengine-traj-export |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
over 1 year ago | |
| 84c98d11 | Revert "MDTrajTrajectoryWriter: Cache atom selection" | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| f2e4897c | MDTrajTrajectoryWriter: Cache atom selection | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 3492f722 | merge Merge branch 'master' of github.com:openpathsampling/openpathsampling into md... | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 412bdd41 | merge Merge pull request #1170 from dwhswenson/engine-export-trajectories |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
over 1 year ago | |
| ee1a8f78 | Add support for GromacsEngine trajectory export | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| d3871a7c | Add default export to OpenMM engine | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 7f0a07db | Add MDTrajTrajectoryWriter (and tests) | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 6db79277 | Add TRR trajectory writer (and tests) | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 00d63d24 | Refactor testing to add more exporters | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 6698b0ee | Add test to cover missing monkey patch | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| c5985313 | Add docs for engines_trajectory_export | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| df461a38 | tests for DynamicsEngine.export_trajectory | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 5bca863b | Fix more problems related to unpatching (PLUMEDCV) | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 9bc4a234 | Fix problems related to unpatching | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 9c967890 | Test for deprecation can assume it hasn't been run | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 2a32a853 | Updates for the trajectory export core tests | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 5692fdf8 | fix import name | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| e7a8e083 | Try to error if SimStore isn't patched | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| d758c24f | fix old name | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| be63f728 | Core of trajectory export, and SimStore exporter | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 29c1f098 | See if we can safely unpin numpy<2.0 now | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| b4811fbf | update for SPEC0 as of Dec 2024 | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| cb981d83 | merge Merge pull request #1158 from dwhswenson/storage_handlers |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
over 1 year ago | |
| e2841464 |
Update openpathsampling/utils/storage_interfaces.py
Co-authored-by: Sander Roet <s****t@h****m> |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
over 1 year ago | |
| 092fe8bd | merge Merge branch 'storage_handlers' of github.com:dwhswenson/openpathsampling int... | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 108a9c10 | StorageHandler -> StorageInterface | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| d511c0d0 |
Apply suggestions from code review
Co-authored-by: Sander Roet <s****t@h****m> |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
over 1 year ago | |
| 0de77084 | Test coverage improvements | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| 8570db1f | Updates in response to review | David W.H. Swenson <d****s@h****t> | over 1 year ago | |
| b9ce5717 | merge Merge remote-tracking branch 'upstream/master' into storage_handlers | David W.H. Swenson <d****s@h****t> | almost 2 years ago | |
| 5b082847 | merge Merge pull request #1163 from dwhswenson/fix-miniconda |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
almost 2 years ago | |
| e221a2c0 | Update to use setup-miniconda v3; use miniforge | David W.H. Swenson <d****s@h****t> | almost 2 years ago | |
| cf98a401 | merge Merge remote-tracking branch 'upstream/master' into storage_handlers | David W.H. Swenson <d****s@h****t> | almost 2 years ago | |
| 2a1339e3 | merge Merge pull request #1161 from dwhswenson/bump-1.7.1.dev0 |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
almost 2 years ago | |
| 82a8413c | Bump 1.7.1.dev0 | David W.H. Swenson <d****s@h****t> | almost 2 years ago | |
| 857917c5 | merge Merge pull request #1160 from openpathsampling/release-1.7.0 |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
almost 2 years ago | |
| 2605e588 | -no-cov- for ExternalEngine._communicate | David W.H. Swenson <d****s@h****t> | almost 2 years ago | |
| 8498221c | OpenPathSampling 1.7.0 | David W.H. Swenson <d****s@h****t> | almost 2 years ago | |
| 4695624b | merge Merge pull request #1105 from sroet/issue_1101 |
David W.H. Swenson <d****s@h****t>
Committed by: GitHub <n****y@g****m> |
almost 2 years ago | |
| 4fae88a3 | merge Merge branch 'openpathsampling:master' into issue_1101 |
Sander Roet <s****t@h****m>
Committed by: GitHub <n****y@g****m> |
almost 2 years ago |