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Merge pull request #48 from pnnl/patch Continuous Integration / Deployment #221: Commit ec8bf8d pushed by jessbade
February 28, 2025 17:43 3m 42s master
master
February 28, 2025 17:43 3m 42s
Patch attribute parsing errors Continuous Integration / Deployment #220: Pull request #48 opened by jessbade
February 28, 2025 17:42 3m 38s patch
patch
February 28, 2025 17:42 3m 38s
Add save func for csv ext Continuous Integration / Deployment #219: Commit bcae9a9 pushed by jessbade
February 28, 2025 17:37 3m 59s patch
patch
February 28, 2025 17:37 3m 59s
Merge pull request #46 from pnnl/patch Continuous Integration / Deployment #218: Commit 40d15a6 pushed by jessbade
February 21, 2025 19:40 4m 32s master
master
February 21, 2025 19:40 4m 32s
Fix cosmo.xyz parsing error Continuous Integration / Deployment #217: Pull request #46 synchronize by gmiralles7
February 21, 2025 17:43 3m 48s patch
patch
February 21, 2025 17:43 3m 48s
qm.py and parse.py bug fixes Continuous Integration / Deployment #216: Commit 78597d7 pushed by gmiralles7
February 21, 2025 17:43 3m 59s patch
patch
February 21, 2025 17:43 3m 59s
Fix cosmo.xyz parsing error Continuous Integration / Deployment #215: Pull request #46 synchronize by gmiralles7
February 21, 2025 17:36 4m 9s patch
patch
February 21, 2025 17:36 4m 9s
fix cosmo directory and parse bug Continuous Integration / Deployment #214: Commit bff69d2 pushed by gmiralles7
February 21, 2025 17:36 3m 55s patch
patch
February 21, 2025 17:36 3m 55s
Fix cosmo.xyz parsing error Continuous Integration / Deployment #213: Pull request #46 opened by jessbade
February 12, 2025 19:22 4m 7s patch
patch
February 12, 2025 19:22 4m 7s
Fix cosmo.xyz parsing error Continuous Integration / Deployment #212: Commit 13fc695 pushed by jessbade
February 12, 2025 19:15 3m 56s patch
patch
February 12, 2025 19:15 3m 56s
Fix argument typehints for scaling transform funcs Continuous Integration / Deployment #211: Commit 7c81f2c pushed by jessbade
January 31, 2025 19:43 3m 55s scalingfactor
scalingfactor
January 31, 2025 19:43 3m 55s
Merge pull request #45 from pnnl/mobility-update Continuous Integration / Deployment #210: Commit e332934 pushed by smcolby
January 25, 2025 00:24 3m 58s master
master
January 25, 2025 00:24 3m 58s
Update wrapper and parsing functionality for mobility calculation, through Boltzmann averaging Continuous Integration / Deployment #209: Pull request #45 opened by smcolby
January 25, 2025 00:20 4m 24s mobility-update
mobility-update
January 25, 2025 00:20 4m 24s
Update user guide for CCS Continuous Integration / Deployment #208: Commit bb62dda pushed by smcolby
January 25, 2025 00:19 4m 3s mobility-update
mobility-update
January 25, 2025 00:19 4m 3s
Fix attribute referencing for conformational ensemble Continuous Integration / Deployment #207: Commit e29779b pushed by smcolby
January 24, 2025 23:54 3m 40s mobility-update
mobility-update
January 24, 2025 23:54 3m 40s
Add properties for CCS and stdev CCS, propagate to geometry object as… Continuous Integration / Deployment #206: Commit 2f9429e pushed by smcolby
January 24, 2025 23:28 3m 28s mobility-update
mobility-update
January 24, 2025 23:28 3m 28s
Split by line break to parse Continuous Integration / Deployment #205: Commit 89c5de7 pushed by smcolby
January 9, 2025 20:06 3m 43s mobility-update
mobility-update
January 9, 2025 20:06 3m 43s
Fix attribute name error Continuous Integration / Deployment #204: Commit bc27827 pushed by smcolby
January 9, 2025 01:19 3m 21s mobility-update
mobility-update
January 9, 2025 01:19 3m 21s
Remove save method from parser interface Continuous Integration / Deployment #203: Commit b5c7c1f pushed by smcolby
January 9, 2025 01:10 3m 51s mobility-update
mobility-update
January 9, 2025 01:10 3m 51s
Separate finish and parse functionality Continuous Integration / Deployment #202: Commit c954803 pushed by smcolby
January 9, 2025 01:06 3m 41s mobility-update
mobility-update
January 9, 2025 01:06 3m 41s
Merge pull request #44 from pnnl/bugfixes Continuous Integration / Deployment #201: Commit d227963 pushed by smcolby
January 8, 2025 19:39 4m 7s master
master
January 8, 2025 19:39 4m 7s
Ensure successful execution through CCS and NMR chemical shifts Continuous Integration / Deployment #200: Pull request #44 synchronize by smcolby
January 8, 2025 18:44 3m 44s bugfixes
bugfixes
January 8, 2025 18:44 3m 44s
Return wrapper instance instead of result dictionary Continuous Integration / Deployment #199: Commit 48e5ee5 pushed by smcolby
January 8, 2025 18:44 4m 4s bugfixes
bugfixes
January 8, 2025 18:44 4m 4s
Ensure successful execution through CCS and NMR chemical shifts Continuous Integration / Deployment #198: Pull request #44 synchronize by smcolby
January 8, 2025 18:34 3m 33s bugfixes
bugfixes
January 8, 2025 18:34 3m 33s
Add parse method to QM and MD wrappers Continuous Integration / Deployment #197: Commit b703272 pushed by smcolby
January 8, 2025 18:34 4m 28s bugfixes
bugfixes
January 8, 2025 18:34 4m 28s