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Bugfix: error in number of cores. BranchCI #76: Commit 4bfdaea pushed by paulsaxe
August 22, 2024 14:34 1m 43s dev
dev
August 22, 2024 14:34 1m 43s
Fixed typo BranchCI #75: Commit ddaae32 pushed by paulsaxe
July 31, 2024 16:55 1m 50s dev
dev
July 31, 2024 16:55 1m 50s
Bugfix and improvements for parallel runs BranchCI #74: Commit 61b893e pushed by paulsaxe
July 31, 2024 16:52 1m 39s dev
dev
July 31, 2024 16:52 1m 39s
Bugfix and improvements BranchCI #73: Commit 1e3e231 pushed by paulsaxe
July 25, 2024 19:34 1m 52s dev
dev
July 25, 2024 19:34 1m 52s
Minor internal change for GUI BranchCI #72: Commit 09c8fe5 pushed by paulsaxe
July 21, 2024 20:52 1m 42s dev
dev
July 21, 2024 20:52 1m 42s
Improved handling of trajectories and results BranchCI #71: Commit c626bac pushed by paulsaxe
July 21, 2024 17:00 1m 34s dev
dev
July 21, 2024 17:00 1m 34s
Added error termination for non-periodic systems BranchCI #70: Commit 900db1d pushed by paulsaxe
June 28, 2024 19:26 1m 37s dev
dev
June 28, 2024 19:26 1m 37s
Fixed typo BranchCI #69: Commit d5fef66 pushed by paulsaxe
June 28, 2024 18:38 1m 38s dev
dev
June 28, 2024 18:38 1m 38s
Fixed Docker build. BranchCI #68: Commit fc6b6d6 pushed by paulsaxe
June 28, 2024 18:25 1m 43s dev
dev
June 28, 2024 18:25 1m 43s
And missed dependency on seamm-installer. BranchCI #67: Commit 1e11601 pushed by paulsaxe
June 28, 2024 17:27 1m 32s dev
dev
June 28, 2024 17:27 1m 32s
Added trigger for workflow dispatch BranchCI #66: Commit db93f19 pushed by paulsaxe
June 28, 2024 17:18 1m 35s dev
dev
June 28, 2024 17:18 1m 35s
Removed cron-type run of workflow. BranchCI #65: Commit 3fad633 pushed by paulsaxe
June 28, 2024 17:15 1m 28s dev
dev
June 28, 2024 17:15 1m 28s
Added missing rdkit dependency BranchCI #64: Commit 8c0c076 pushed by paulsaxe
June 28, 2024 17:13 1m 28s dev
dev
June 28, 2024 17:13 1m 28s
Added energy and forces to properties BranchCI #63: Commit 62c1acd pushed by paulsaxe
June 28, 2024 17:00 1m 26s dev
dev
June 28, 2024 17:00 1m 26s
Bugfix: error with ACF for constant series BranchCI #62: Commit 750082b pushed by paulsaxe
November 7, 2023 13:48 5m 39s dev
dev
November 7, 2023 13:48 5m 39s
Making all input files input(.*).dat to save on confusion and errors. BranchCI #61: Commit a4aee28 pushed by paulsaxe
November 6, 2023 18:19 6m 58s dev
dev
November 6, 2023 18:19 6m 58s
Corrected issues handling the final coordinates, and added velocities… BranchCI #60: Commit 76c377d pushed by paulsaxe
September 6, 2023 17:04 7m 49s dev
dev
September 6, 2023 17:04 7m 49s
Bugfix: not reading structure after dynamics. BranchCI #59: Commit 404dc56 pushed by paulsaxe
August 31, 2023 12:37 8m 3s dev
dev
August 31, 2023 12:37 8m 3s
Added support for tabulated angle parameters. BranchCI #58: Commit 071d790 pushed by paulsaxe
August 27, 2023 18:37 7m 9s dev
dev
August 27, 2023 18:37 7m 9s
Updated the history. BranchCI #57: Commit e0f6f64 pushed by paulsaxe
August 21, 2023 19:25 7m 22s dev
dev
August 21, 2023 19:25 7m 22s
Fixed bug with x-axis in graphs BranchCI #56: Commit 50a6e10 pushed by paulsaxe
August 21, 2023 19:08 8m 30s dev
dev
August 21, 2023 19:08 8m 30s
Cleaning up the codes a bit BranchCI #55: Commit 89907f8 pushed by paulsaxe
August 21, 2023 15:22 8m 8s dev
dev
August 21, 2023 15:22 8m 8s
Merge pull request #42 from molssi-seamm/dev BranchCI #54: Commit 9ecbda5 pushed by paulsaxe
August 9, 2023 14:15 9m 55s dev
dev
August 9, 2023 14:15 9m 55s