mBuild 0.14.0 Released

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Justin Gilmer

Mar 1, 2022, 3:15:24 PMMar 1
to mosdef-users

mBuild 0.14.0 has been released on github and will be on conda-forge within the next 24hrs. The changelog is below and can also be found here: https://github.com/mosdef-hub/mbuild/releases/tag/0.14.0

## Breaking change
* Dropping support of Python 3.6 and adding testing for Python 3.9 https://github.com/mosdef-hub/mbuild/pull/1000  

### Features
* Add buffer argument for neighborlist by @jennyfothergill in https://github.com/mosdef-hub/mbuild/pull/988
* Update the api for the cif file reader by @justinGilmer in https://github.com/mosdef-hub/mbuild/pull/989
* Generate bonds with freud by @justinGilmer in https://github.com/mosdef-hub/mbuild/pull/969
* Integrating GMSO as mbuild backend by @daico007 in https://github.com/mosdef-hub/mbuild/pull/971
* Include box info when writing/reading json file by @daico007 in https://github.com/mosdef-hub/mbuild/pull/1005
* Lammpswriter lj style by @CalCraven in https://github.com/mosdef-hub/mbuild/pull/993
* Added TargetSwap move functionality and impulse correction to the GOMC control file writer by @bc118 in https://github.com/mosdef-hub/mbuild/pull/951
* Update structure.defaults.comb_rule when saving by @daico007 in https://github.com/mosdef-hub/mbuild/pull/1010
* Allow user to pad bounding box for small cmpds by @justinGilmer in https://github.com/mosdef-hub/mbuild/pull/1007

### Bug fixes
* Fix bug when having multiple dihedrals by @XiaoboLinlin in https://github.com/mosdef-hub/mbuild/pull/963
* Copy input structure for write_lammpsdata by @rwsmith7531 in https://github.com/mosdef-hub/mbuild/pull/959
* Use clone of solute in `packing.solvate()` method by @daico007 in https://github.com/mosdef-hub/mbuild/pull/985
* Fix incorrect indexing of force constants in HOOMD forcefield by @jennyfothergill in https://github.com/mosdef-hub/mbuild/pull/996
* Removed the C0 or K0 dihedral term from the Charmm writer by @bc118 in https://github.com/mosdef-hub/mbuild/pull/997
* Ensure positions are casted to python floats before conversion to json by @umesh-timalsina in https://github.com/mosdef-hub/mbuild/pull/1002
* Fix 1-4 LJ scaling detection for mcf writer by @rwsmith7531 in https://github.com/mosdef-hub/mbuild/pull/1004
* Make Lammps Writer use correct indexing by @CalCraven in https://github.com/mosdef-hub/mbuild/pull/1009

### Maintenance
* Remove execution permission from files by @umesh-timalsina in https://github.com/mosdef-hub/mbuild/pull/960
* Remove bash uploader in favor of codecov uploader by @umesh-timalsina in https://github.com/mosdef-hub/mbuild/pull/965
* Use f-strings when applicable, add experimental by @justinGilmer in https://github.com/mosdef-hub/mbuild/pull/968
* Use `functools.wraps` to preserve docstring by @justinGilmer in https://github.com/mosdef-hub/mbuild/pull/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 https://github.com/mosdef-hub/mbuild/pull/981
* Modify bleeding test by @daico007 in https://github.com/mosdef-hub/mbuild/pull/982
* Pin hoomdv3 to `dev12` until the issue with `hoomd.md.special_pair.LJ` in `dev13` is resolved by @justinGilmer in https://github.com/mosdef-hub/mbuild/pull/998

## New Contributors
* @XiaoboLinlin made their first contribution in https://github.com/mosdef-hub/mbuild/pull/963

**Full Changelog**: https://github.com/mosdef-hub/mbuild/compare/0.13.1...0.14.0
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