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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
To rxn smiles (#729) github pages #429: Commit 7579da2 pushed by kfir4444
February 11, 2024 11:54 18m 30s main
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February 11, 2024 11:54 18m 30s
Docker julia (#728) github pages #428: Commit 218bde2 pushed by calvinp0
February 10, 2024 09:59 17m 28s main
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February 10, 2024 09:59 17m 28s
Changed the permissions of the directory mount (#727) github pages #427: Commit 67a931a pushed by calvinp0
February 5, 2024 17:10 18m 45s main
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February 5, 2024 17:10 18m 45s
Updating Dockerfile (#726) github pages #426: Commit 0262509 pushed by calvinp0
February 2, 2024 11:10 18m 7s main
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February 2, 2024 11:10 18m 7s
Multi species (#724) github pages #425: Commit 061cdc8 pushed by alongd
January 16, 2024 13:02 17m 51s main
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January 16, 2024 13:02 17m 51s
Removing file 1 and file 2 from Molpro's input file (#720) github pages #424: Commit 3b46df6 pushed by calvinp0
December 17, 2023 08:39 22m 12s main
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December 17, 2023 08:39 22m 12s
Special chars creating submit issues (#723) github pages #423: Commit 70fe03c pushed by calvinp0
December 14, 2023 14:19 21m 6s main
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December 14, 2023 14:19 21m 6s
trsh logic change in run_job func call (#722) github pages #422: Commit 431854b pushed by alongd
December 13, 2023 18:40 22m 7s main
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December 13, 2023 18:40 22m 7s
Updated args['trsh'] if condition (#721) github pages #421: Commit 5b52159 pushed by calvinp0
December 13, 2023 12:53 22m 8s main
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December 13, 2023 12:53 22m 8s
Gauss trsh fix (#716) github pages #420: Commit 2b5e18d pushed by calvinp0
November 28, 2023 09:36 23m 55s main
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November 28, 2023 09:36 23m 55s
Various TS check improvements (#715) github pages #419: Commit 36c361d pushed by calvinp0
November 26, 2023 13:04 21m 3s main
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November 26, 2023 13:04 21m 3s