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added unitcell code Test code and publish package #833: Commit 8ce4d1d pushed by stefdoerr
March 12, 2025 14:22 15m 32s main
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March 12, 2025 14:22 15m 32s
Push on main CodeQL #146: by stefdoerr
March 12, 2025 14:22 1m 44s main
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March 12, 2025 14:22 1m 44s
added Molecule property for getting boxvectors Test code and publish package #832: Commit fec9226 pushed by stefdoerr
March 12, 2025 14:22 43s main
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March 12, 2025 14:22 43s
Push on main CodeQL #145: by stefdoerr
March 12, 2025 14:22 1m 39s main
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March 12, 2025 14:22 1m 39s
Scheduled CodeQL #144: by github-advanced-security bot
March 6, 2025 09:02 1m 39s main
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March 6, 2025 09:02 1m 39s
Scheduled CodeQL #143: by github-advanced-security bot
February 27, 2025 09:02 1m 44s main
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February 27, 2025 09:02 1m 44s
added inpcrd reader Test code and publish package #831: Commit 6e513b7 pushed by stefdoerr
February 26, 2025 11:54 15m 21s main
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February 26, 2025 11:54 15m 21s
Push on main CodeQL #142: by stefdoerr
February 26, 2025 11:54 1m 43s main
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February 26, 2025 11:54 1m 43s
SmallMol virtualsite property Test code and publish package #830: Commit 991713c pushed by stefdoerr
February 25, 2025 09:13 9m 56s 1.9.29
1.9.29
February 25, 2025 09:13 9m 56s
SmallMol virtualsite property Build docs #98: Commit 991713c pushed by stefdoerr
February 25, 2025 09:13 3m 0s 1.9.29
1.9.29
February 25, 2025 09:13 3m 0s
SmallMol virtualsite property Test code and publish package #829: Commit 991713c pushed by stefdoerr
February 25, 2025 08:53 18m 19s main
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February 25, 2025 08:53 18m 19s
Push on main CodeQL #141: by stefdoerr
February 25, 2025 08:53 1m 33s main
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February 25, 2025 08:53 1m 33s
add support for reading PRMTOP and PSF files with virtual sites. Disa… Test code and publish package #828: Commit cee0fba pushed by stefdoerr
February 25, 2025 08:32 16m 34s main
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February 25, 2025 08:32 16m 34s
Push on main CodeQL #140: by stefdoerr
February 25, 2025 08:32 1m 36s main
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February 25, 2025 08:32 1m 36s
Scheduled CodeQL #139: by github-advanced-security bot
February 20, 2025 09:02 1m 38s main
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February 20, 2025 09:02 1m 38s
Scheduled CodeQL #138: by github-advanced-security bot
February 13, 2025 09:02 1m 34s main
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February 13, 2025 09:02 1m 34s
Scheduled CodeQL #137: by github-advanced-security bot
February 6, 2025 09:02 1m 38s main
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February 6, 2025 09:02 1m 38s
more flexibility in Molecule to OpenFF conversion Test code and publish package #827: Commit 2246a9f pushed by stefdoerr
January 30, 2025 15:54 19m 22s main
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January 30, 2025 15:54 19m 22s
Push on main CodeQL #136: by stefdoerr
January 30, 2025 15:54 3m 46s main
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January 30, 2025 15:54 3m 46s
Scheduled CodeQL #135: by github-advanced-security bot
January 30, 2025 09:02 1m 37s main
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January 30, 2025 09:02 1m 37s
remove smallmol tools which were not used Build docs #97: Commit a15ad09 pushed by stefdoerr
January 29, 2025 14:19 3m 14s 1.9.28
1.9.28
January 29, 2025 14:19 3m 14s
remove smallmol tools which were not used Test code and publish package #826: Commit a15ad09 pushed by stefdoerr
January 29, 2025 14:19 21m 56s 1.9.28
1.9.28
January 29, 2025 14:19 21m 56s
remove smallmol tools which were not used Test code and publish package #825: Commit a15ad09 pushed by stefdoerr
January 29, 2025 08:54 9m 4s main
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January 29, 2025 08:54 9m 4s
Push on main CodeQL #134: by stefdoerr
January 29, 2025 08:54 1m 36s main
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January 29, 2025 08:54 1m 36s
assign stereochemistry in SmallMol from Molecule conformer. Default s… Test code and publish package #824: Commit 6f9dc83 pushed by stefdoerr
January 28, 2025 17:10 17m 35s main
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January 28, 2025 17:10 17m 35s