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Added test file for G4 parsing docs push #64: Commit d36288e pushed by oliver-s-lee
September 24, 2023 18:17 3m 10s master
master
September 24, 2023 18:17 3m 10s
Added test file for G4 parsing docs push #63: Commit 1d46d5f pushed by oliver-s-lee
September 24, 2023 18:09 2m 48s master
master
September 24, 2023 18:09 2m 48s
Fixed parsing of Wiberg bond order; stored bond orders as dict of set… docs push #62: Commit c8b2232 pushed by oliver-s-lee
September 24, 2023 17:27 3m 10s master
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September 24, 2023 17:27 3m 10s
Update cclib/parser/gaussianparser.py docs push #61: Commit 818569f pushed by oliver-s-lee
September 24, 2023 16:53 3m 1s master
master
September 24, 2023 16:53 3m 1s
Fixed errors with not recognising DFT grid docs push #60: Commit 79b6542 pushed by oliver-s-lee
September 22, 2023 11:05 2m 27s master
master
September 22, 2023 11:05 2m 27s
Removed unused molecular_mass docs push #59: Commit b9d0dd5 pushed by oliver-s-lee
September 22, 2023 10:40 2m 54s master
master
September 22, 2023 10:40 2m 54s
Renamed freqdone to freqconv docs push #58: Commit f50f058 pushed by oliver-s-lee
September 22, 2023 10:38 3m 9s master
master
September 22, 2023 10:38 3m 9s
Updated parsing of S^2 to use new spinsquared attribute docs push #57: Commit 3c7df77 pushed by oliver-s-lee
September 22, 2023 10:30 2m 32s master
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September 22, 2023 10:30 2m 32s
Update cclib/parser/data.py docs push #56: Commit 4a2dcfa pushed by oliver-s-lee
September 22, 2023 10:11 2m 31s master
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September 22, 2023 10:11 2m 31s
Switched ONIOM energy to use new compenergies attribute docs push #55: Commit 97a24b3 pushed by oliver-s-lee
September 22, 2023 10:04 3m 18s master
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September 22, 2023 10:04 3m 18s
Update cclib/parser/gaussianparser.py docs push #54: Commit 0ab9361 pushed by jvalegre
September 13, 2023 09:20 2m 33s master
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September 13, 2023 09:20 2m 33s
Removed comment line about converting rotconsts to wavenumbers becaus… docs push #53: Commit 32daa1f pushed by oliver-s-lee
September 13, 2023 09:11 3m 7s master
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September 13, 2023 09:11 3m 7s
Modified fix for #1270 docs push #52: Commit 396d245 pushed by oliver-s-lee
September 13, 2023 09:08 2m 32s master
master
September 13, 2023 09:08 2m 32s
Improved specificity of Natural Orbital section to future proof docs push #51: Commit 6c0c2dc pushed by oliver-s-lee
September 13, 2023 07:47 2m 45s master
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September 13, 2023 07:47 2m 45s
Fixed incorrectly parsing atomspins in closed shell molecules docs push #50: Commit 747436d pushed by oliver-s-lee
September 13, 2023 07:38 2m 40s master
master
September 13, 2023 07:38 2m 40s
Update cclib/parser/data.py docs push #49: Commit 9e66dc1 pushed by jvalegre
September 13, 2023 06:05 2m 33s master
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September 13, 2023 06:05 2m 33s
Update cclib/parser/data.py docs push #48: Commit ad74619 pushed by jvalegre
September 13, 2023 06:01 2m 33s master
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September 13, 2023 06:01 2m 33s
Update cclib/parser/data.py docs push #47: Commit 1f4160c pushed by jvalegre
September 13, 2023 06:01 3m 15s master
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September 13, 2023 06:01 3m 15s
Update cclib/parser/data.py docs push #46: Commit a44f391 pushed by jvalegre
September 13, 2023 06:00 2m 35s master
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September 13, 2023 06:00 2m 35s
Added freqdone flag when entering frequency parsing section docs push #45: Commit a8f6b35 pushed by oliver-s-lee
September 3, 2023 13:28 2m 46s master
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September 3, 2023 13:28 2m 46s
1. Edit run_date docs push #44: Commit 05c48b9 pushed by jvalegre
September 1, 2023 11:33 3m 46s master
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September 1, 2023 11:33 3m 46s
1. Remove duplicate mol mass docs push #43: Commit 8017fbf pushed by jvalegre
September 1, 2023 09:39 2m 54s master
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September 1, 2023 09:39 2m 54s
Merge branch 'master' of https://github.com/jvalegre/cclib docs push #42: Commit fd2c4d7 pushed by jvalegre
September 1, 2023 09:27 2m 56s master
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September 1, 2023 09:27 2m 56s
Update cclib/parser/gaussianparser.py docs push #41: Commit 202c052 pushed by jvalegre
September 1, 2023 09:25 3m 25s master
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September 1, 2023 09:25 3m 25s
1. Remove point_group docs push #40: Commit 1f17717 pushed by jvalegre
September 1, 2023 09:08 2m 57s master
master
September 1, 2023 09:08 2m 57s