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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
Ensure successful execution through CCS and NMR chemical shifts Continuous Integration / Deployment #196: Pull request #44 synchronize by smcolby
December 27, 2024 23:49 3m 37s bugfixes
bugfixes
December 27, 2024 23:49 3m 37s
Replace delim_whitespace with `sep="\s+" to resolve deprecation war… Continuous Integration / Deployment #195: Commit 2bbd527 pushed by smcolby
December 27, 2024 23:49 3m 30s bugfixes
bugfixes
December 27, 2024 23:49 3m 30s
Ensure successful execution through CCS and NMR chemical shifts Continuous Integration / Deployment #194: Pull request #44 synchronize by smcolby
December 27, 2024 23:38 3m 28s bugfixes
bugfixes
December 27, 2024 23:38 3m 28s
Fix string format Continuous Integration / Deployment #193: Commit 08301d2 pushed by smcolby
December 27, 2024 23:38 3m 55s bugfixes
bugfixes
December 27, 2024 23:38 3m 55s
Ensure successful execution through CCS and NMR chemical shifts Continuous Integration / Deployment #192: Pull request #44 synchronize by smcolby
December 27, 2024 22:15 3m 36s bugfixes
bugfixes
December 27, 2024 22:15 3m 36s
Check for property file before parsing shielding Continuous Integration / Deployment #191: Commit 8fc23b3 pushed by smcolby
December 27, 2024 22:15 3m 28s bugfixes
bugfixes
December 27, 2024 22:15 3m 28s
Ensure successful execution through CCS and NMR chemical shifts Continuous Integration / Deployment #190: Pull request #44 synchronize by smcolby
December 27, 2024 22:03 3m 26s bugfixes
bugfixes
December 27, 2024 22:03 3m 26s
Parse energy from "out" file, not "property" in ORCA 6 Continuous Integration / Deployment #189: Commit b79e718 pushed by smcolby
December 27, 2024 22:03 3m 35s bugfixes
bugfixes
December 27, 2024 22:03 3m 35s
Ensure successful execution through CCS and NMR chemical shifts Continuous Integration / Deployment #188: Pull request #44 synchronize by smcolby
December 27, 2024 18:39 3m 28s bugfixes
bugfixes
December 27, 2024 18:39 3m 28s
Exclude directories in finish step Continuous Integration / Deployment #187: Commit d7aeca3 pushed by smcolby
December 27, 2024 18:39 3m 30s bugfixes
bugfixes
December 27, 2024 18:39 3m 30s
Ensure successful execution through CCS and NMR chemical shifts Continuous Integration / Deployment #186: Pull request #44 opened by smcolby
December 26, 2024 23:49 3m 53s bugfixes
bugfixes
December 26, 2024 23:49 3m 53s