mBuild 0.14.0
Breaking change
- Dropping support of Python 3.6 and adding testing for Python 3.9 #1000
Features
- Add buffer argument for neighborlist by @jennyfothergill in #988
- Update the api for the cif file reader by @justinGilmer in #989
- Generate bonds with freud by @justinGilmer in #969
- Integrating GMSO as mbuild backend by @daico007 in #971
- Include box info when writing/reading json file by @daico007 in #1005
- Lammpswriter lj style by @CalCraven in #993
- Added TargetSwap move functionality and impulse correction to the GOMC control file writer by @bc118 in #951
- Update structure.defaults.comb_rule when saving by @daico007 in #1010
- Allow user to pad bounding box for small cmpds by @justinGilmer in #1007
Bug fixes
- Fix bug when having multiple dihedrals by @XiaoboLinlin in #963
- Copy input structure for write_lammpsdata by @rwsmith7531 in #959
- Use clone of solute in
packing.solvate()
method by @daico007 in #985 - Fix incorrect indexing of force constants in HOOMD forcefield by @jennyfothergill in #996
- Removed the C0 or K0 dihedral term from the Charmm writer by @bc118 in #997
- Ensure positions are casted to python floats before conversion to json by @umesh-timalsina in #1002
- Fix 1-4 LJ scaling detection for mcf writer by @rwsmith7531 in #1004
- Make Lammps Writer use correct indexing by @CalCraven in #1009
Maintenance
- Remove execution permission from files by @umesh-timalsina in #960
- Remove bash uploader in favor of codecov uploader by @umesh-timalsina in #965
- Use f-strings when applicable, add experimental by @justinGilmer in #968
- Use
functools.wraps
to preserve docstring by @justinGilmer in #970 - [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #975, #977, #978, #983, #992. #999
- Fix mbuild version command in ISSUE TEMPLATE by @jennyfothergill in #981
- Modify bleeding test by @daico007 in #982
- Pin hoomdv3 to
dev12
until the issue withhoomd.md.special_pair.LJ
indev13
is resolved by @justinGilmer in #998
New Contributors
- @XiaoboLinlin made their first contribution in #963
Full Changelog: 0.13.1...0.14.0