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update-cache.yml
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Report energy in conformers_before_optimization.txt (#743) Update cache #155: Commit fb16f4a pushed by alongd
September 9, 2024 18:55 1m 44s main
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September 9, 2024 18:55 1m 44s
Update cache Update cache #154: Scheduled
September 8, 2024 00:41 2m 11s main
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September 8, 2024 00:41 2m 11s
Gaussian Troubleshooting Cleanup (#764) Update cache #153: Commit 5a82b3c pushed by alongd
September 2, 2024 20:18 1m 38s main
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September 2, 2024 20:18 1m 38s
Optimize conformer comparison algorithm (#765) Update cache #152: Commit 9e5c210 pushed by alongd
September 2, 2024 06:13 1m 43s main
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September 2, 2024 06:13 1m 43s
Update cache Update cache #151: Scheduled
September 1, 2024 00:43 1m 39s main
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September 1, 2024 00:43 1m 39s
Update cache Update cache #150: Scheduled
August 29, 2024 00:36 1m 40s main
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August 29, 2024 00:36 1m 40s
Update cache Update cache #149: Scheduled
August 22, 2024 00:35 1m 31s main
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August 22, 2024 00:35 1m 31s
Avoid crushing when can't trsh scan (#763) Update cache #148: Commit 8ba45be pushed by NellyMitnik
August 19, 2024 08:29 1m 43s main
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August 19, 2024 08:29 1m 43s
Added an example for using Mockter (#762) Update cache #147: Commit 8665b73 pushed by calvinp0
August 15, 2024 20:06 1m 37s main
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August 15, 2024 20:06 1m 37s
Gaussian unconverge trsh (#758) Update cache #146: Commit 485eee4 pushed by calvinp0
August 15, 2024 11:53 2m 5s main
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August 15, 2024 11:53 2m 5s
Update cache Update cache #145: Scheduled
August 15, 2024 00:33 1m 47s main
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August 15, 2024 00:33 1m 47s
Added Mockter - a dummy job adapter for testing and debug (#759) Update cache #144: Commit 0bb9d9a pushed by calvinp0
August 11, 2024 21:03 1m 59s main
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August 11, 2024 21:03 1m 59s
Use output consistently throughout main (#760) Update cache #143: Commit a3f79be pushed by calvinp0
August 11, 2024 14:12 1m 38s main
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August 11, 2024 14:12 1m 38s
Update cache Update cache #142: Scheduled
August 8, 2024 00:35 1m 31s main
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August 8, 2024 00:35 1m 31s
Update cache Update cache #141: Scheduled
August 1, 2024 00:38 1m 37s main
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August 1, 2024 00:38 1m 37s
Update cache Update cache #140: Scheduled
July 29, 2024 00:36 1m 49s main
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July 29, 2024 00:36 1m 49s
Added assign_frequency_scale_factor() to Level (#750) Update cache #139: Commit df19d8f pushed by alongd
July 27, 2024 10:12 1m 36s main
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July 27, 2024 10:12 1m 36s
Update cache Update cache #138: Scheduled
July 22, 2024 00:36 2m 3s main
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July 22, 2024 00:36 2m 3s
Conf sampling (#757) Update cache #137: Commit 08e7e93 pushed by alongd
July 21, 2024 13:28 1m 31s main
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July 21, 2024 13:28 1m 31s
Update cache Update cache #136: Scheduled
July 15, 2024 00:35 2m 2s main
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July 15, 2024 00:35 2m 2s
O2 perception (#756) Update cache #135: Commit 0d16383 pushed by calvinp0
July 9, 2024 08:09 2m 9s main
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July 9, 2024 08:09 2m 9s
Update cache Update cache #134: Scheduled
July 8, 2024 00:35 1m 53s main
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July 8, 2024 00:35 1m 53s
Fixed ase to version 3.22.1 (#755) Update cache #133: Commit 8b3b841 pushed by kfir4444
July 4, 2024 17:48 13m 29s main
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July 4, 2024 17:48 13m 29s
Don't consider atoms in a ring as distinct groups for symmetry (#752) Update cache #132: Commit 298fe33 pushed by alongd
July 2, 2024 19:31 1m 15s main
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July 2, 2024 19:31 1m 15s
Don't run freq for IRC species (#749) Update cache #131: Commit c043eed pushed by alongd
July 2, 2024 15:52 1m 19s main
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July 2, 2024 15:52 1m 19s