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Pull requests: openforcefield/openff-interchange

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Pull requests list

Make Interchange.topology a required field
#995 by mattwthompson was merged Jun 21, 2024 Loading…
3 tasks
1
Fix docs
#993 by mattwthompson was merged Jun 18, 2024 Loading…
2
[pre-commit.ci] pre-commit autoupdate
#992 by pre-commit-ci bot was merged Jun 17, 2024 Loading…
1
Update tests for virtual site parameter lookup change
#991 by mattwthompson was merged Jun 17, 2024 Loading…
3 tasks
2
[pre-commit.ci] pre-commit autoupdate
#989 by pre-commit-ci bot was merged Jun 10, 2024 Loading…
1
[pre-commit.ci] pre-commit autoupdate
#988 by pre-commit-ci bot was merged Jun 3, 2024 Loading…
1
More directly parse packed coordinates
#987 by mattwthompson was merged May 28, 2024 Loading…
1
[pre-commit.ci] pre-commit autoupdate
#986 by pre-commit-ci bot was merged May 28, 2024 Loading…
1
Improve PACKMOL failure handling, loading >99,999 atoms
#985 by mattwthompson was merged May 17, 2024 Loading…
3 of 5 tasks
1
[pre-commit.ci] pre-commit autoupdate
#983 by pre-commit-ci bot was merged May 13, 2024 Loading…
1
Set vdW parameters on virtual sites
#982 by mattwthompson was merged May 14, 2024 Loading…
3 tasks
2
[pre-commit.ci] pre-commit autoupdate
#981 by pre-commit-ci bot was closed Apr 30, 2024 Loading…
2
Fix parsing GROMACS dihedrals
#980 by mattwthompson was merged May 6, 2024 Loading…
3 tasks
23
Added multiplicity to key, when reading topology from_gromacs
#979 by pbuslaev was closed May 6, 2024 Loading…
3 tasks
1
6
Use x64 macOS runners
#976 by mattwthompson was merged Apr 25, 2024 Loading…
1
Ensure molecule names are unique at GROMACS export time
#975 by mattwthompson was merged Apr 26, 2024 Loading…
5 tasks done
1
8
Upstream GROMACS atom type merging
#973 by mattwthompson was merged Apr 23, 2024 Loading…
4 of 6 tasks
1
Ensure electrostatics "cutoff" is set in from_openmm
#972 by mattwthompson was merged Apr 23, 2024 Loading…
1 of 3 tasks
1
1
[pre-commit.ci] pre-commit autoupdate
#969 by pre-commit-ci bot was merged Apr 23, 2024 Loading…
1
[pre-commit.ci] pre-commit autoupdate
#966 by pre-commit-ci bot was closed Apr 16, 2024 Loading…
1
Add placeholder bond parameters for rigid water
#965 by mattwthompson was merged Apr 16, 2024 Loading…
8 of 10 tasks
2
Migrate to Pydantic v2
#964 by mattwthompson was merged Jun 18, 2024 Loading…
3 tasks
4
Remove partial charges from host-guest example
#963 by lilyminium was merged Apr 10, 2024 Loading…
3 tasks
2
draft: Add atom type merging for Interchange.to_gromacs()
#962 by pbuslaev was closed Apr 23, 2024 Loading…
3 tasks
14
Use better NAGL constraints
#959 by mattwthompson was merged Apr 9, 2024 Loading…
2 tasks done
1
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