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test_and_publish.yml
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back to conda from mamba Test code and publish package #773: Commit b4709cc pushed by stefdoerr
November 4, 2024 14:18 24m 47s main
main
November 4, 2024 14:18 24m 47s
allow wrapping simulations around a specific center coordinate Test code and publish package #772: Commit 62dfbb7 pushed by stefdoerr
October 31, 2024 14:56 1h 11m 27s 1.9.16
1.9.16
October 31, 2024 14:56 1h 11m 27s
allow wrapping simulations around a specific center coordinate Test code and publish package #771: Commit 62dfbb7 pushed by stefdoerr
October 31, 2024 14:56 37m 10s main
main
October 31, 2024 14:56 37m 10s
code for inverse collisions and added tests for it Test code and publish package #770: Commit a612db7 pushed by stefdoerr
October 23, 2024 10:36 38m 39s 1.9.15
1.9.15
October 23, 2024 10:36 38m 39s
code for inverse collisions and added tests for it Test code and publish package #769: Commit a612db7 pushed by stefdoerr
October 23, 2024 10:36 27m 45s main
main
October 23, 2024 10:36 27m 45s
tiny fix Test code and publish package #768: Commit 8112973 pushed by stefdoerr
October 21, 2024 12:40 17m 14s main
main
October 21, 2024 12:40 17m 14s
error out before causing segfault in atomselect edge cases Test code and publish package #767: Commit b521624 pushed by stefdoerr
October 21, 2024 12:08 24m 52s main
main
October 21, 2024 12:08 24m 52s
fixed test Test code and publish package #766: Commit 817b689 pushed by stefdoerr
October 21, 2024 10:40 1h 15m 36s 1.9.14
1.9.14
October 21, 2024 10:40 1h 15m 36s
fixed test Test code and publish package #765: Commit 817b689 pushed by stefdoerr
October 21, 2024 10:40 37m 37s main
main
October 21, 2024 10:40 37m 37s
closes #140 Test code and publish package #764: Commit c91deec pushed by stefdoerr
October 21, 2024 09:18 51m 31s 1.9.13
1.9.13
October 21, 2024 09:18 51m 31s
closes #140 Test code and publish package #763: Commit c91deec pushed by stefdoerr
October 21, 2024 09:18 33m 1s main
main
October 21, 2024 09:18 33m 1s
add tests for all possible atomselect inputs Test code and publish package #762: Commit 62e6de8 pushed by stefdoerr
October 18, 2024 13:14 47m 10s main
main
October 18, 2024 13:14 47m 10s
addBond was breaking the dtype of the bonds array. Fixed atomselect t… Test code and publish package #761: Commit 5741976 pushed by stefdoerr
October 18, 2024 12:47 1h 43m 17s 1.9.12
1.9.12
October 18, 2024 12:47 1h 43m 17s
addBond was breaking the dtype of the bonds array. Fixed atomselect t… Test code and publish package #760: Commit 5741976 pushed by stefdoerr
October 18, 2024 12:47 34m 53s main
main
October 18, 2024 12:47 34m 53s
fix issue with COM of a single atom. Make COM calculation depend on c… Test code and publish package #759: Commit d6fd08d pushed by stefdoerr
October 16, 2024 13:20 30m 44s main
main
October 16, 2024 13:20 30m 44s
Map undefined bond types to single when writing CIF files since they … Test code and publish package #758: Commit ba2e8c6 pushed by stefdoerr
October 11, 2024 13:19 1h 0m 21s 1.9.11
1.9.11
October 11, 2024 13:19 1h 0m 21s
Map undefined bond types to single when writing CIF files since they … Test code and publish package #757: Commit ba2e8c6 pushed by stefdoerr
October 11, 2024 13:19 11m 20s main
main
October 11, 2024 13:19 11m 20s
Molecule.center now returns the translation vector. Fixed issue where… Test code and publish package #756: Commit 7f11c45 pushed by stefdoerr
October 11, 2024 08:01 53m 34s 1.9.10
1.9.10
October 11, 2024 08:01 53m 34s
Molecule.center now returns the translation vector. Fixed issue where… Test code and publish package #755: Commit 7f11c45 pushed by stefdoerr
October 11, 2024 08:01 1m 15s main
main
October 11, 2024 08:01 1m 15s
fix tests of inpcrd format Test code and publish package #754: Commit cf58f81 pushed by stefdoerr
September 25, 2024 10:36 21m 54s main
main
September 25, 2024 10:36 21m 54s
guess and filebonds options for Molecule.get Test code and publish package #753: Commit c2ff4dc pushed by stefdoerr
September 25, 2024 10:07 26m 58s main
main
September 25, 2024 10:07 26m 58s
fix for inpcrd file writer Test code and publish package #752: Commit 2d27523 pushed by stefdoerr
September 17, 2024 14:10 20m 42s main
main
September 17, 2024 14:10 20m 42s
rdkit latest version is missing share folder on Windows Test code and publish package #751: Commit 9aa0b27 pushed by stefdoerr
September 11, 2024 09:34 49m 5s 1.9.9
1.9.9
September 11, 2024 09:34 49m 5s
rdkit latest version is missing share folder on Windows Test code and publish package #750: Commit 9aa0b27 pushed by stefdoerr
September 11, 2024 09:24 10m 20s main
main
September 11, 2024 09:24 10m 20s
more fighting with rdkit to get windows to work Test code and publish package #749: Commit 8897d0e pushed by stefdoerr
September 11, 2024 08:25 24m 34s main
main
September 11, 2024 08:25 24m 34s