What's Changed
- Fixed Improper Method Call: Replaced
mktemp
by @fazledyn-or in #1328 - Add support for 12-6-4 models. by @swails in #1346
- Fix wildcard sorting when writing Amber parameter sets (fixes #1347) by @murfalo in #1348
- Match tleap by ensuring parm{10|99|15}.dat are loaded no more than once by @murfalo in #1353
- Ignore TURN comments in PDBs by @slochower in #1351
- fix
SyntaxWarning: invalid escape sequence
by @njzjz in #1350 - Fix output of changeLJSingleType by @swails in #1355
- Bugfixed AtomType equality operator by @murfalo in #1360
- Fix the build wrt RDKit package issues by @swails in #1370
- Fixed compatibility with NumPy 2.0+ by @vedranmiletic in #1374
- Fix serialization of structure with bond type attributes and add test by @swails in #1376
- Ensure PBC box vectors are in reduced form for OpenMM by @nffaruk in #1368
- Improve mdin parsing to not split restraintmask fields using '=' wildcard char by @nffaruk in #1369
- Fix velocity unit scale for existing vels passed to OpenMM by @nffaruk in #1367
- Switch to non-deprecated miniforge by @swails in #1378
New Contributors
- @fazledyn-or made their first contribution in #1328
- @murfalo made their first contribution in #1348
- @slochower made their first contribution in #1351
- @vedranmiletic made their first contribution in #1374
Full Changelog: 4.2.2...4.3.0