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Version change Continuous Integration / Deployment #69: Pull request #19 synchronize by jessbade
January 26, 2024 00:11 3m 45s version-change
version-change
January 26, 2024 00:11 3m 45s
Uptick actions miniconda to v3 Continuous Integration / Deployment #68: Commit ccdfb5a pushed by jessbade
January 26, 2024 00:11 3m 30s version-change
version-change
January 26, 2024 00:11 3m 30s
Version change Continuous Integration / Deployment #67: Pull request #19 synchronize by jessbade
January 26, 2024 00:05 3m 21s version-change
version-change
January 26, 2024 00:05 3m 21s
Uptick actions steps checkout to v4 Continuous Integration / Deployment #66: Commit 674d637 pushed by jessbade
January 26, 2024 00:05 3m 25s version-change
version-change
January 26, 2024 00:05 3m 25s
Version change Continuous Integration / Deployment #65: Pull request #19 synchronize by jessbade
January 25, 2024 23:50 3m 39s version-change
version-change
January 25, 2024 23:50 3m 39s
Swap rdkit-dev for rdkit Continuous Integration / Deployment #64: Commit 7e66ac5 pushed by jessbade
January 25, 2024 23:50 3m 46s version-change
version-change
January 25, 2024 23:50 3m 46s
Version change Continuous Integration / Deployment #63: Pull request #19 synchronize by jessbade
January 25, 2024 17:46 3m 32s version-change
version-change
January 25, 2024 17:46 3m 32s
Comment out rdkit in reqs Continuous Integration / Deployment #62: Commit 50e0f36 pushed by jessbade
January 25, 2024 17:46 3m 37s version-change
version-change
January 25, 2024 17:46 3m 37s
Add initial ORCA implementation Continuous Integration / Deployment #61: Commit 77f7231 pushed by smcolby
December 29, 2023 17:29 6m 30s orca
orca
December 29, 2023 17:29 6m 30s
Add etkdg configuration to md Continuous Integration / Deployment #60: Commit a69208e pushed by jessbade
December 4, 2023 06:26 6m 56s rdkitmd
rdkitmd
December 4, 2023 06:26 6m 56s
Version change Continuous Integration / Deployment #59: Pull request #19 synchronize by jessbade
November 2, 2023 21:11 17m 55s version-change
version-change
November 2, 2023 21:11 17m 55s
Rollback python versioning to master, 3.9 Continuous Integration / Deployment #58: Commit dd79e82 pushed by jessbade
November 2, 2023 21:11 4m 30s version-change
version-change
November 2, 2023 21:11 4m 30s
Version change Continuous Integration / Deployment #57: Pull request #19 synchronize by jessbade
November 1, 2023 23:51 4m 47s version-change
version-change
November 1, 2023 23:51 4m 47s
Update rdkit version for bug fix Continuous Integration / Deployment #56: Commit 7ed05af pushed by jessbade
November 1, 2023 23:51 4m 27s version-change
version-change
November 1, 2023 23:51 4m 27s
Version change Continuous Integration / Deployment #55: Pull request #19 opened by jessbade
October 3, 2023 16:51 8m 25s version-change
version-change
October 3, 2023 16:51 8m 25s
Modify python and rdkit linux conda versions Continuous Integration / Deployment #54: Commit 3db8c12 pushed by jessbade
October 3, 2023 16:18 8m 20s version-change
version-change
October 3, 2023 16:18 8m 20s
Merge pull request #17 from pnnl/mdopt Continuous Integration / Deployment #53: Commit 9c1f76b pushed by smcolby
September 22, 2023 17:05 8m 58s develop
develop
September 22, 2023 17:05 8m 58s
Fix XTB single point optimization functionality Continuous Integration / Deployment #52: Pull request #17 opened by smcolby
September 22, 2023 16:49 8m 59s mdopt
mdopt
September 22, 2023 16:49 8m 59s
Fix XTB single point optimization functionality Continuous Integration / Deployment #51: Commit a11c908 pushed by smcolby
September 21, 2023 22:38 8m 15s mdopt
mdopt
September 21, 2023 22:38 8m 15s
Merge pull request #15 from pnnl/addhs Continuous Integration / Deployment #50: Commit 1db2464 pushed by smcolby
September 20, 2023 21:05 14m 13s develop
develop
September 20, 2023 21:05 14m 13s
Add method to add implicit hydrogens Continuous Integration / Deployment #49: Pull request #15 opened by smcolby
September 20, 2023 20:51 8m 12s addhs
addhs
September 20, 2023 20:51 8m 12s
Add method to add implicit hydrogens Continuous Integration / Deployment #48: Commit 22025a8 pushed by smcolby
September 20, 2023 20:51 8m 5s addhs
addhs
September 20, 2023 20:51 8m 5s
Fix for folder creation race condition Continuous Integration / Deployment #47: Commit 8d2f450 pushed by smcolby
September 13, 2023 23:15 8m 23s develop
develop
September 13, 2023 23:15 8m 23s
Fix crest adducts error from legacy accession Continuous Integration / Deployment #46: Commit f840021 pushed by jessbade
September 11, 2023 14:54 9m 38s confpass
confpass
September 11, 2023 14:54 9m 38s
Fix confpass import accession Continuous Integration / Deployment #45: Commit d6c0c39 pushed by jessbade
September 11, 2023 14:22 7m 43s confpass
confpass
September 11, 2023 14:22 7m 43s