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Merge branch 'master' into orca Continuous Integration / Deployment #94: Commit 9a4e018 pushed by jessbade
February 21, 2024 18:59 6m 19s orca
orca
February 21, 2024 18:59 6m 19s
Update md wrapper docstring Continuous Integration / Deployment #93: Commit 01dc254 pushed by jessbade
February 21, 2024 18:52 6m 39s orca
orca
February 21, 2024 18:52 6m 39s
Clean up imports, backend versus program usage Continuous Integration / Deployment #92: Commit 92419df pushed by smcolby
February 21, 2024 17:42 5m 55s orca
orca
February 21, 2024 17:42 5m 55s
Merge pull request #24 from pnnl/rdkitmd Continuous Integration / Deployment #91: Commit 3e33a7e pushed by smcolby
February 20, 2024 21:45 7m 43s master
master
February 20, 2024 21:45 7m 43s
Add ORCA as QM backend Continuous Integration / Deployment #90: Pull request #26 synchronize by smcolby
February 20, 2024 21:21 4m 59s orca
orca
February 20, 2024 21:21 4m 59s
Add regex library import Continuous Integration / Deployment #89: Commit 2de83da pushed by smcolby
February 20, 2024 21:21 7m 50s orca
orca
February 20, 2024 21:21 7m 50s
Add ORCA as QM backend Continuous Integration / Deployment #88: Pull request #26 opened by smcolby
February 20, 2024 21:16 5m 1s orca
orca
February 20, 2024 21:16 5m 1s
Add orca parser Continuous Integration / Deployment #87: Commit 97edbf3 pushed by smcolby
February 20, 2024 17:45 6m 16s orca
orca
February 20, 2024 17:45 6m 16s
Add docstring, typehint, todo to TINKER parsing Continuous Integration / Deployment #86: Commit c88061e pushed by jessbade
February 7, 2024 23:00 6m 43s tinker
tinker
February 7, 2024 23:00 6m 43s
RDKit MD Continuous Integration / Deployment #85: Pull request #24 opened by jessbade
February 7, 2024 21:54 5m 33s rdkitmd
rdkitmd
February 7, 2024 21:54 5m 33s
Fix linting spacing Continuous Integration / Deployment #84: Commit 1070db6 pushed by jessbade
February 7, 2024 21:51 5m 57s rdkitmd
rdkitmd
February 7, 2024 21:51 5m 57s
Add type hints, fix exception raising in RDKitWrapper Continuous Integration / Deployment #83: Commit ea7c32c pushed by jessbade
February 7, 2024 21:42 8m 41s rdkitmd
rdkitmd
February 7, 2024 21:42 8m 41s
Clean up rdkit conformer configuration Continuous Integration / Deployment #82: Commit 5a14b60 pushed by jessbade
February 7, 2024 18:19 5m 48s rdkitmd
rdkitmd
February 7, 2024 18:19 5m 48s
Add resource file for tinker atom type lookup Continuous Integration / Deployment #81: Commit b8ef137 pushed by jessbade
February 6, 2024 20:56 5m 50s rdkitmd
rdkitmd
February 6, 2024 20:56 5m 50s
Update to current state Continuous Integration / Deployment #80: Commit 21dad39 pushed by smcolby
January 26, 2024 19:04 6m 25s orca
orca
January 26, 2024 19:04 6m 25s
Update load funcs in user guide examples Continuous Integration / Deployment #79: Commit c1868c0 pushed by jessbade
January 26, 2024 19:03 6m 48s docs
docs
January 26, 2024 19:03 6m 48s
Version change (#19) Continuous Integration / Deployment #78: Commit 7b5abc6 pushed by smcolby
January 26, 2024 18:38 7m 27s master
master
January 26, 2024 18:38 7m 27s
Version change Continuous Integration / Deployment #77: Pull request #19 synchronize by jessbade
January 26, 2024 18:19 9m 59s version-change
version-change
January 26, 2024 18:19 9m 59s
Update rdkit version in conda recipe Continuous Integration / Deployment #76: Commit a10e8c0 pushed by jessbade
January 26, 2024 18:19 9m 59s version-change
version-change
January 26, 2024 18:19 9m 59s
Version change Continuous Integration / Deployment #75: Pull request #19 synchronize by jessbade
January 26, 2024 01:32 9m 46s version-change
version-change
January 26, 2024 01:32 9m 46s
Rollback rdkit-dev spec to rdkit Continuous Integration / Deployment #74: Commit 8b8f9ea pushed by jessbade
January 26, 2024 01:32 6m 25s version-change
version-change
January 26, 2024 01:32 6m 25s
Version change Continuous Integration / Deployment #73: Pull request #19 synchronize by jessbade
January 26, 2024 01:15 6m 23s version-change
version-change
January 26, 2024 01:15 6m 23s
Specific miniforge version (test) Continuous Integration / Deployment #72: Commit 295d0df pushed by jessbade
January 26, 2024 01:15 6m 53s version-change
version-change
January 26, 2024 01:15 6m 53s
Version change Continuous Integration / Deployment #71: Pull request #19 synchronize by jessbade
January 26, 2024 00:57 4m 3s version-change
version-change
January 26, 2024 00:57 4m 3s
Remove miniforge version (test) Continuous Integration / Deployment #70: Commit b3353f3 pushed by jessbade
January 26, 2024 00:57 4m 22s version-change
version-change
January 26, 2024 00:57 4m 22s