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added function to Molecule for getting the geometric center or center… Test code and publish package #715: Commit 20bd2df pushed by stefdoerr
July 2, 2024 13:13 1h 17m 27s 1.8.36
1.8.36
July 2, 2024 13:13 1h 17m 27s
added function to Molecule for getting the geometric center or center… Test code and publish package #714: Commit 20bd2df pushed by stefdoerr
July 2, 2024 13:13 22m 44s main
main
July 2, 2024 13:13 22m 44s
try with older windows Test code and publish package #713: Commit dcfdba2 pushed by stefdoerr
June 25, 2024 15:43 46m 49s 1.8.35
1.8.35
June 25, 2024 15:43 46m 49s
try with older windows Test code and publish package #712: Commit dcfdba2 pushed by stefdoerr
June 25, 2024 15:43 4m 5s main
main
June 25, 2024 15:43 4m 5s
fix for GitHub actions crashes with missing directories and PDB ID mo… Test code and publish package #711: Commit 5073165 pushed by stefdoerr
June 17, 2024 09:29 5m 45s 1.8.34
1.8.34
June 17, 2024 09:29 5m 45s
fix for GitHub actions crashes with missing directories and PDB ID mo… Test code and publish package #710: Commit 5073165 pushed by stefdoerr
June 17, 2024 09:29 24m 16s main
main
June 17, 2024 09:29 24m 16s
use macos 13 runner instead of large to not consume action minutes Test code and publish package #709: Commit 8ec0681 pushed by stefdoerr
June 17, 2024 08:37 31m 1s main
main
June 17, 2024 08:37 31m 1s
only guess bonds in wrapping atomselect if there are too few bonds av… Test code and publish package #708: Commit 202a950 pushed by stefdoerr
June 12, 2024 09:04 13m 10s main
main
June 12, 2024 09:04 13m 10s
tng format no longer supported by mdtraj Test code and publish package #707: Commit a9ce3c5 pushed by stefdoerr
June 4, 2024 13:53 6m 33s 1.8.33
1.8.33
June 4, 2024 13:53 6m 33s
tng format no longer supported by mdtraj Test code and publish package #706: Commit a9ce3c5 pushed by stefdoerr
June 4, 2024 13:32 22m 0s main
main
June 4, 2024 13:32 22m 0s
test with latest python versions Test code and publish package #705: Commit 57c349c pushed by stefdoerr
June 4, 2024 13:23 10m 1s main
main
June 4, 2024 13:23 10m 1s
build also for OSX arm64 processors Test code and publish package #704: Commit e811b01 pushed by stefdoerr
May 10, 2024 08:28 26m 29s 1.8.32
1.8.32
May 10, 2024 08:28 26m 29s
build also for OSX arm64 processors Test code and publish package #703: Commit e811b01 pushed by stefdoerr
May 10, 2024 08:28 15m 9s main
main
May 10, 2024 08:28 15m 9s
updated instructions for pyodide compilation Test code and publish package #702: Commit b503be6 pushed by stefdoerr
May 7, 2024 07:31 12m 49s main
main
May 7, 2024 07:31 12m 49s
delayed all imports Test code and publish package #701: Commit 6e0f728 pushed by stefdoerr
April 19, 2024 09:41 33m 56s 1.8.31
1.8.31
April 19, 2024 09:41 33m 56s
delayed all imports Test code and publish package #700: Commit 6e0f728 pushed by stefdoerr
April 19, 2024 09:23 18m 58s main
main
April 19, 2024 09:23 18m 58s
test cdpkit only on linux Test code and publish package #699: Commit f7857a9 pushed by stefdoerr
April 19, 2024 09:11 7m 33s main
main
April 19, 2024 09:11 7m 33s
added SmallMol wrapper for CDPKit Test code and publish package #698: Commit 879bde5 pushed by stefdoerr
April 19, 2024 08:59 12m 17s 1.8.30
1.8.30
April 19, 2024 08:59 12m 17s
added SmallMol wrapper for CDPKit Test code and publish package #697: Commit 879bde5 pushed by stefdoerr
April 19, 2024 08:59 12m 28s main
main
April 19, 2024 08:59 12m 28s
fix integer overflow in xtc writer for very large trajectories Test code and publish package #696: Commit f2d1503 pushed by stefdoerr
March 27, 2024 09:15 9m 10s 1.8.29
1.8.29
March 27, 2024 09:15 9m 10s
fix integer overflow in xtc writer for very large trajectories Test code and publish package #695: Commit f2d1503 pushed by stefdoerr
March 27, 2024 09:12 7m 44s main
main
March 27, 2024 09:12 7m 44s
avoid repeated allocations during xtc_write Test code and publish package #694: Commit 58b40ca pushed by stefdoerr
March 27, 2024 07:37 26m 27s 1.8.28
1.8.28
March 27, 2024 07:37 26m 27s
avoid repeated allocations during xtc_write Test code and publish package #693: Commit 58b40ca pushed by stefdoerr
March 26, 2024 13:32 13m 14s main
main
March 26, 2024 13:32 13m 14s
fix test Test code and publish package #692: Commit 5bd2db9 pushed by stefdoerr
March 20, 2024 09:36 12m 6s 1.8.27
1.8.27
March 20, 2024 09:36 12m 6s
fix test Test code and publish package #691: Commit 5bd2db9 pushed by stefdoerr
March 20, 2024 09:36 11m 31s main
main
March 20, 2024 09:36 11m 31s