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When more than 2 molecules are used with TIES, the tried strategies a… CI #140: Pull request #333 opened by bieniekmateusz
October 27, 2024 17:06 3m 22s shun25oct24
shun25oct24
October 27, 2024 17:06 3m 22s
When more than 2 molecules are used with TIES, the tried strategies a… CI #139: Commit eff7027 pushed by bieniekmateusz
October 27, 2024 17:05 3m 14s shun25oct24
shun25oct24
October 27, 2024 17:05 3m 14s
removing hardcoded filename CI #138: Commit b05a72d pushed by bieniekmateusz
August 20, 2023 18:42 3m 34s tyk2_tests
tyk2_tests
August 20, 2023 18:42 3m 34s
Back to parmed for reading .mol2 but using structure instead. CI #137: Commit 9ebaaae pushed by bieniekmateusz
August 20, 2023 18:36 3m 42s tyk2_tests
tyk2_tests
August 20, 2023 18:36 3m 42s
Use directly the PDB reader. For some reason parmed 4.1.0 does not re… CI #136: Commit f40e3b9 pushed by bieniekmateusz
August 20, 2023 16:57 4m 12s tyk2_tests
tyk2_tests
August 20, 2023 16:57 4m 12s
Using openbabel which is more permissive CI #135: Commit d8c490d pushed by bieniekmateusz
August 20, 2023 16:11 3m 53s tyk2_tests
tyk2_tests
August 20, 2023 16:11 3m 53s
If .mol2 file is used, check if it has GAFF atom names, otherwise rec… CI #134: Commit 03a7c01 pushed by bieniekmateusz
August 20, 2023 14:46 3m 52s tyk2_tests
tyk2_tests
August 20, 2023 14:46 3m 52s
Using GAFF2 by default CI #133: Commit a4d707f pushed by bieniekmateusz
August 20, 2023 14:03 4m 9s tyk2_tests
tyk2_tests
August 20, 2023 14:03 4m 9s
Better error messages with error chains CI #132: Commit 4987266 pushed by bieniekmateusz
August 20, 2023 13:41 4m 18s master
master
August 20, 2023 13:41 4m 18s
Merge pull request #327 from UCL-CCS/fegrow CI #131: Commit 6b886b7 pushed by bieniekmateusz
August 19, 2023 20:30 3m 57s master
master
August 19, 2023 20:30 3m 57s
New TIES with the updated install CI #130: Pull request #327 opened by bieniekmateusz
August 19, 2023 20:29 3m 33s fegrow
fegrow
August 19, 2023 20:29 3m 33s
Pinning to 1.23 version CI #129: Commit 0af4079 pushed by bieniekmateusz
August 19, 2023 20:21 4m 36s fegrow
fegrow
August 19, 2023 20:21 4m 36s
Building and setup CI #128: Commit ae4d67c pushed by bieniekmateusz
August 19, 2023 18:49 3m 18s fegrow
fegrow
August 19, 2023 18:49 3m 18s
Py39 doesn't work because of a weird error with numba (incompatible w… CI #127: Commit d553355 pushed by bieniekmateusz
August 19, 2023 18:41 3m 31s fegrow
fegrow
August 19, 2023 18:41 3m 31s
Numba issue with numpy CI #126: Commit 81b8a0a pushed by bieniekmateusz
August 19, 2023 18:31 4m 28s fegrow
fegrow
August 19, 2023 18:31 4m 28s
Switching back to pip CI #125: Commit 390df49 pushed by bieniekmateusz
August 19, 2023 18:01 4m 9s fegrow
fegrow
August 19, 2023 18:01 4m 9s
Updating the pyproject.toml to work with the extension CI #124: Commit de4cbd5 pushed by bieniekmateusz
August 19, 2023 17:44 3m 0s fegrow
fegrow
August 19, 2023 17:44 3m 0s
Bypass pip for now CI #123: Commit 6d1860f pushed by bieniekmateusz
August 16, 2023 16:12 2m 50s fegrow
fegrow
August 16, 2023 16:12 2m 50s
The underscore was causing issue with package names. CI #122: Commit e5e0bc8 pushed by bieniekmateusz
August 16, 2023 15:26 2m 49s fegrow
fegrow
August 16, 2023 15:26 2m 49s
no floor dashes CI #121: Commit 243ffce pushed by bieniekmateusz
August 16, 2023 15:09 2m 52s fegrow
fegrow
August 16, 2023 15:09 2m 52s
Allowing multiple solutions to be returned in order to use weights for RMSD/overlap CI #120: Pull request #325 synchronize by bieniekmateusz
August 13, 2023 22:00 2m 32s more_solutions
more_solutions
August 13, 2023 22:00 2m 32s
Building and setup CI #119: Commit 99ba8c0 pushed by bieniekmateusz
August 13, 2023 22:00 2m 25s more_solutions
more_solutions
August 13, 2023 22:00 2m 25s
Allowing multiple solutions to be returned in order to use weights for RMSD/overlap CI #118: Pull request #325 synchronize by bieniekmateusz
August 13, 2023 21:32 2m 40s more_solutions
more_solutions
August 13, 2023 21:32 2m 40s
Newer numpys accepted. CI #117: Commit 8ae1827 pushed by bieniekmateusz
August 13, 2023 21:32 2m 22s more_solutions
more_solutions
August 13, 2023 21:32 2m 22s
Allowing multiple solutions to be returned in order to use weights for RMSD/overlap CI #116: Pull request #325 synchronize by bieniekmateusz
August 13, 2023 20:19 2m 32s more_solutions
more_solutions
August 13, 2023 20:19 2m 32s