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Pull requests: openforcefield/openff-interchange

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Pull requests list

[pre-commit.ci] pre-commit autoupdate
#1129 opened Dec 23, 2024 by pre-commit-ci bot Loading…
1
Cache some charge increment calculations
#1126 opened Dec 11, 2024 by mattwthompson Loading…
1 of 4 tasks
2
Improve performance of Interchange.from_smirnoff on polymers
#1122 opened Dec 9, 2024 by mattwthompson Loading…
3 tasks
6
Read GROMACS topology files split into .itp files
#1120 opened Dec 6, 2024 by mattwthompson • Draft
3 tasks
2
Optionally write GROMACS topologies as multiple .itp files
#1119 opened Dec 4, 2024 by mattwthompson Loading…
2 of 3 tasks
1
2
Improve testing of GROMACS import
#1118 opened Dec 3, 2024 by mattwthompson Loading…
3 of 5 tasks
3
More consistently use existing charge caching
#1115 opened Nov 21, 2024 by mattwthompson Loading…
1 of 3 tasks
3
Do not subtract tolerance from box size
#1110 opened Nov 15, 2024 by mattwthompson Loading…
3 tasks
1
Consolidate Python config files
#1104 opened Nov 13, 2024 by mattwthompson Loading…
2
Added triclinic boxes for lammps
#1095 opened Nov 6, 2024 by wutobias Loading…
1 of 3 tasks
9
Migrate project to pixi
#1093 opened Nov 4, 2024 by mattwthompson • Draft
3 tasks
1
Support importing (some) virtual sites in Interchange.from_openmm
#1081 opened Oct 21, 2024 by mattwthompson Loading…
6 tasks
0.4.2
1
9
ProTip! Updated in the last three days: updated:>2024-12-21.