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Report energy in conformers_before_optimization.txt (#743) github pages #454: Commit fb16f4a pushed by alongd
September 9, 2024 18:55 7m 38s main
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September 9, 2024 18:55 7m 38s
Gaussian Troubleshooting Cleanup (#764) github pages #453: Commit 5a82b3c pushed by alongd
September 2, 2024 20:18 15m 38s main
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September 2, 2024 20:18 15m 38s
Optimize conformer comparison algorithm (#765) github pages #452: Commit 9e5c210 pushed by alongd
September 2, 2024 06:13 16m 25s main
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September 2, 2024 06:13 16m 25s
Avoid crushing when can't trsh scan (#763) github pages #451: Commit 8ba45be pushed by NellyMitnik
August 19, 2024 08:29 15m 9s main
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August 19, 2024 08:29 15m 9s
Added an example for using Mockter (#762) github pages #450: Commit 8665b73 pushed by calvinp0
August 15, 2024 20:06 17m 24s main
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August 15, 2024 20:06 17m 24s
Gaussian unconverge trsh (#758) github pages #449: Commit 485eee4 pushed by calvinp0
August 15, 2024 11:53 15m 18s main
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August 15, 2024 11:53 15m 18s
Added Mockter - a dummy job adapter for testing and debug (#759) github pages #448: Commit 0bb9d9a pushed by calvinp0
August 11, 2024 21:03 16m 20s main
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August 11, 2024 21:03 16m 20s
Use output consistently throughout main (#760) github pages #447: Commit a3f79be pushed by calvinp0
August 11, 2024 14:12 15m 2s main
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August 11, 2024 14:12 15m 2s
Added assign_frequency_scale_factor() to Level (#750) github pages #446: Commit df19d8f pushed by alongd
July 27, 2024 10:12 16m 35s main
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July 27, 2024 10:12 16m 35s
Conf sampling (#757) github pages #445: Commit 08e7e93 pushed by alongd
July 21, 2024 13:28 15m 4s main
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July 21, 2024 13:28 15m 4s
O2 perception (#756) github pages #444: Commit 0d16383 pushed by calvinp0
July 9, 2024 08:09 16m 33s main
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July 9, 2024 08:09 16m 33s
Fixed ase to version 3.22.1 (#755) github pages #443: Commit 8b3b841 pushed by kfir4444
July 4, 2024 17:48 16m 17s main
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July 4, 2024 17:48 16m 17s
Don't consider atoms in a ring as distinct groups for symmetry (#752) github pages #442: Commit 298fe33 pushed by alongd
July 2, 2024 19:31 2m 48s main
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July 2, 2024 19:31 2m 48s
Don't run freq for IRC species (#749) github pages #441: Commit c043eed pushed by alongd
July 2, 2024 15:52 3m 3s main
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July 2, 2024 15:52 3m 3s
Change ase version (#753) github pages #440: Commit 3dbdbe0 pushed by alongd
July 2, 2024 07:57 2m 56s main
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July 2, 2024 07:57 2m 56s
Reduce clutter in restart dict (#751) github pages #439: Commit 047f656 pushed by alongd
July 2, 2024 04:17 15m 2s main
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July 2, 2024 04:17 15m 2s
Don't execute jobs on a server if the maximum job limit has been reac… github pages #438: Commit 34ef50d pushed by alongd
June 25, 2024 18:34 14m 18s main
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June 25, 2024 18:34 14m 18s
Use the WELL_GAP constant in conformers (#745) github pages #437: Commit 30e8601 pushed by alongd
June 24, 2024 10:42 14m 59s main
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June 24, 2024 10:42 14m 59s
Fixed the sella env (#748) github pages #436: Commit eb91650 pushed by alongd
June 23, 2024 09:03 15m 34s main
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June 23, 2024 09:03 15m 34s
Modified Cl2 xyz (#736) github pages #435: Commit 3631196 pushed by kfir4444
May 6, 2024 08:17 14m 49s main
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May 6, 2024 08:17 14m 49s
Define output dict for multi species in main.py (#735) github pages #434: Commit dfe93dd pushed by JintaoWu98
April 17, 2024 15:37 14m 19s main
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April 17, 2024 15:37 14m 19s
Docker CI Skip No Push Step if Merge (#733) github pages #433: Commit be1f6c8 pushed by calvinp0
February 15, 2024 07:53 17m 46s main
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February 15, 2024 07:53 17m 46s
Queue change - PBS (#719) github pages #432: Commit 1f561ed pushed by alongd
February 14, 2024 04:08 17m 36s main
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February 14, 2024 04:08 17m 36s
Dockerfile Update - Julia (#732) github pages #431: Commit ca95070 pushed by calvinp0
February 13, 2024 14:34 17m 22s main
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February 13, 2024 14:34 17m 22s
Added Disk Space Cleaning Tool (#730) github pages #430: Commit 2a90879 pushed by calvinp0
February 12, 2024 04:56 16m 48s main
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February 12, 2024 04:56 16m 48s