openforcefield openff-toolkit issues

openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

http://openforcefield.org

MIT License

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issues

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Consolidate config files

#1970 mattwthompson opened 59 minutes ago
1
Update linters

#1969 mattwthompson opened 1 hour ago
2
Switch version handling to `versioningit`

#1968 mattwthompson opened 2 hours ago
1
PDBs written without coordinates with OpenEye, sometimes

#1967 lilyminium opened 1 week ago
0
Bump codecov/codecov-action from 4 to 5

#1966 dependabot[bot] opened 1 week ago
1
Fix nightly and conda CI

#1965 j-wags closed 1 week ago
5
A freesolv GBSA energy test is failing on mac-latest CI

#1964 j-wags closed 1 week ago
0
Always `getattr()` in lazy import machinery

#1963 Yoshanuikabundi opened 2 weeks ago
1
OE wrapper failing conformer generation when molecule is created using `from_openeye` but not when using `Molecule.from_file`

#1962 j-wags closed 2 weeks ago
3
Allow for lazy loading of other modules with lazy loading

#1961 lilyminium closed 2 weeks ago
8
Cannot import lazily from openff.toolkit with most recent openff-units release

#1960 lilyminium closed 2 weeks ago
5
Defer/fix some minor import issues

#1959 mattwthompson closed 2 weeks ago
1
Minimal patch for JSON deserialization of `_SimpleMolecule`s

#1958 mattwthompson closed 2 weeks ago
1
Correct function name in error message

#1957 Yoshanuikabundi closed 2 weeks ago
1
Use interchange 0.4 in tests

#1956 mattwthompson closed 2 weeks ago
2
`Topology` cannot roundtrip with JSON when composed of `_SimpleMolecules`

#1955 mattwthompson closed 2 weeks ago
1
Do not cast residue ids/numbers in `Topology.from_openmm`

#1954 mattwthompson closed 3 weeks ago
4
`Topology.from_openmm` casts residue number strings to integers

#1953 mattwthompson closed 3 weeks ago
0
Test on ARM, not Intel macOS

#1952 mattwthompson closed 3 weeks ago
2
Remove unused fixture(s)

#1951 mattwthompson opened 1 month ago
1
Update `Antechamber` error message

#1950 mattwthompson closed 3 weeks ago
1
Actions updates

#1949 mattwthompson closed 3 weeks ago
2
Combine force fields in-memory

#1948 mattwthompson opened 1 month ago
1
Failing to assign AM1 charges with ambertools on macOS-13

#1947 lilyminium opened 1 month ago
1
Test on both macOS architectures

#1946 mattwthompson closed 3 weeks ago
1
[pre-commit.ci] pre-commit autoupdate

#1945 pre-commit-ci[bot] closed 2 weeks ago
1
Bump mamba-org/setup-micromamba from 1 to 2

#1944 dependabot[bot] closed 1 month ago
1
Minimal CI fixes

#1943 mattwthompson closed 1 month ago
1
Update RDKit versions used in tests

#1942 mattwthompson closed 1 month ago
7
Fix CI

#1941 mattwthompson closed 1 month ago
2
`zstandard` import bandaid

#1940 mattwthompson closed 1 month ago
5
Add warnings for multiple molecules and tests

#1939 j-wags closed 1 month ago
3
More control in create_openmm_system()

#1938 jaketanderson closed 2 months ago
5
Ignore `examples/` path when searching for coverage report

#1937 mattwthompson closed 2 months ago
1
Openff cutoff distances for Sage?

#1936 dkchalmers closed 2 months ago
4
Migrate formatting to use `ruff`

#1935 mattwthompson closed 2 months ago
2
Remove the FAQ and redirect to ecosystem-wide FAQ

#1934 Yoshanuikabundi closed 1 month ago
4
Test more of the upstream matrix

#1933 mattwthompson closed 1 week ago
2
`AtomMappingWarning` is issued too frequently

#1932 Yoshanuikabundi closed 2 months ago
6
Optionally preserve ambertools temporary directory

#1931 stgeo opened 2 months ago
5
Test against `openff-interchange-0.4.0rc1`

#1930 mattwthompson closed 3 weeks ago
10
Problem creating topology for POPC using Interchange.from_smirnoff()

#1929 dkchalmers opened 3 months ago
9
Fix `_SimpleMolecule` atom names in roundtrip

#1928 mattwthompson closed 3 months ago
1
Atom names lost when adding `_SimpleMolecule`s to a topology

#1927 mattwthompson closed 3 months ago
2
Make `UnAssignedChemistryInPDBError` hints clearer

#1926 Yoshanuikabundi closed 3 months ago
2
Add question to FAQ about sending a system to HPC

#1925 Yoshanuikabundi closed 3 months ago
5
Confusing `HierarchyElement.__str__()`

#1924 mattwthompson opened 3 months ago
0
Fix indexing while adding molecules to topologies

#1923 mattwthompson closed 3 months ago
1
`Topology.add_molecule` returns 1-indexed indices, toolkit elsewhere uses 0-index

#1922 mattwthompson closed 3 months ago
1
Atom-level and residue-level metadata easily fall out of sync

#1921 mattwthompson opened 3 months ago
5