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Remove charge as kwarg Continuous Integration / Deployment #123: Commit 2a539e8 pushed by smcolby
May 1, 2024 23:27 4m 6s md-refactor
md-refactor
May 1, 2024 23:27 4m 6s
Merge pull request #35 from pnnl/develop Continuous Integration / Deployment #122: Commit ba0fc28 pushed by jessbade
April 30, 2024 16:57 4m 22s master
master
April 30, 2024 16:57 4m 22s
Update to rdkit md default Continuous Integration / Deployment #121: Pull request #35 opened by jessbade
April 26, 2024 20:47 4m 6s develop
develop
April 26, 2024 20:47 4m 6s
Overhaul XTB parser Continuous Integration / Deployment #120: Commit 5f45cd2 pushed by smcolby
April 23, 2024 16:56 6m 2s md-refactor
md-refactor
April 23, 2024 16:56 6m 2s
Begin overhaul of charge propagation Continuous Integration / Deployment #119: Commit 8b0757f pushed by smcolby
April 19, 2024 23:27 10m 59s charge
charge
April 19, 2024 23:27 10m 59s
Separate parsers Continuous Integration / Deployment #118: Pull request #33 opened by smcolby
April 19, 2024 21:35 7m 8s separate-parsers
separate-parsers
April 19, 2024 21:35 7m 8s
Return final geometry when parsing Continuous Integration / Deployment #117: Commit b49c201 pushed by smcolby
April 19, 2024 21:34 8m 10s separate-parsers
separate-parsers
April 19, 2024 21:34 8m 10s
Update doc string for confpass.conp application Continuous Integration / Deployment #116: Commit 9b82294 pushed by jessbade
April 19, 2024 21:32 7m 57s confpass
confpass
April 19, 2024 21:32 7m 57s
Update md rdkit default to match rdkit default, etkdgv3 Continuous Integration / Deployment #115: Commit d8fd694 pushed by jessbade
April 19, 2024 19:25 5m 40s develop
develop
April 19, 2024 19:25 5m 40s
Update rdkit etkdgv3 to default use small ring torsion, too Continuous Integration / Deployment #114: Commit a56a713 pushed by jessbade
April 19, 2024 19:22 5m 38s develop
develop
April 19, 2024 19:22 5m 38s
Update sdf writing to accept propertymol Continuous Integration / Deployment #113: Commit e3f7242 pushed by jessbade
April 16, 2024 16:56 5m 40s confpass
confpass
April 16, 2024 16:56 5m 40s
Merge pull request #31 from pnnl/attribute-fix Continuous Integration / Deployment #112: Commit e828c62 pushed by jessbade
April 15, 2024 18:37 5m 43s master
master
April 15, 2024 18:37 5m 43s
Reenable attribute propagation from QM result to geometry instance Continuous Integration / Deployment #111: Pull request #31 opened by smcolby
April 15, 2024 18:23 5m 37s attribute-fix
attribute-fix
April 15, 2024 18:23 5m 37s
Reenable attribute propagation from QM result to geometry instance Continuous Integration / Deployment #110: Commit 2c7d23c pushed by smcolby
April 15, 2024 18:23 5m 52s attribute-fix
attribute-fix
April 15, 2024 18:23 5m 52s
Update confpass requirement Continuous Integration / Deployment #109: Commit 7fdfe66 pushed by jessbade
April 3, 2024 17:27 10m 46s confpass
confpass
April 3, 2024 17:27 10m 46s
Update deps with confpass deps Continuous Integration / Deployment #108: Commit b80b3e0 pushed by jessbade
April 3, 2024 17:18 6m 26s confpass
confpass
April 3, 2024 17:18 6m 26s
Update confpass dep source Continuous Integration / Deployment #107: Commit 4a0f7f4 pushed by jessbade
April 3, 2024 17:08 10m 9s confpass
confpass
April 3, 2024 17:08 10m 9s
Add confpass dep to os ymls Continuous Integration / Deployment #106: Commit d83a0bf pushed by jessbade
April 3, 2024 16:42 6m 34s confpass
confpass
April 3, 2024 16:42 6m 34s
Move confpass install to required Continuous Integration / Deployment #105: Commit cafb42c pushed by jessbade
April 2, 2024 21:44 6m 33s confpass
confpass
April 2, 2024 21:44 6m 33s
Add save .sdf for geom or ensemble Continuous Integration / Deployment #104: Commit 2c5e3ce pushed by jessbade
April 2, 2024 19:57 5m 46s confpass
confpass
April 2, 2024 19:57 5m 46s
Update confpass import, error handling Continuous Integration / Deployment #103: Commit 19aaca9 pushed by jessbade
April 2, 2024 19:46 5m 34s confpass
confpass
April 2, 2024 19:46 5m 34s
Add optional confpass dependency Continuous Integration / Deployment #102: Commit 9751ff2 pushed by jessbade
April 2, 2024 19:17 6m 0s confpass
confpass
April 2, 2024 19:17 6m 0s
Rollback setup python requirements to master Continuous Integration / Deployment #101: Commit 4a1a6c7 pushed by jessbade
April 2, 2024 18:16 6m 1s confpass
confpass
April 2, 2024 18:16 6m 1s
Merge branch 'master' into confpass Continuous Integration / Deployment #100: Commit 08e4e86 pushed by jessbade
April 2, 2024 18:11 6m 17s confpass
confpass
April 2, 2024 18:11 6m 17s
Fix missed fialed embedding check bug Continuous Integration / Deployment #99: Commit 26bf720 pushed by jessbade
February 23, 2024 18:58 5m 43s develop
develop
February 23, 2024 18:58 5m 43s