GMSO 0.9.0
Features
- Add cloning support to Potentials by @umesh-timalsina in #642
- Add Kelvin to standard energy converter via unit by @bc118 in #640
- Add non_element_types support for atomtyping by @umesh-timalsina in #648
- Add view classes for handling potentials in a topology by @umesh-timalsina in #649
- Support
unyt_array
in__eq__
/clone
forPotentialExpression
by @umesh-timalsina in #660 - Expand search for elements when reading mol2 by @umesh-timalsina in #661
- Parmed Conversion Improvement by @CalCraven in #658
- Add expected parameters dimensions to
PotentialTemplates
by @umesh-timalsina in #657 - Assign proper units when converting from Parmed by @umesh-timalsina in #662
- Expand search for improper_types by @umesh-timalsina in #665
- Atomtype parameterization methods for parameterizing a topology in GMSO. by @CalCraven in #644
- Modify scaling factors to a numpy array by @umesh-timalsina in #669
- Modify mbuild converter to flatten compound hierarchy by @daico007 in #638
- Parse mol2 residue and molecule info for sites. by @CalCraven in #671
- Support list of parameter values in Forcefield XML by @umesh-timalsina in #681
- Populate Group information from mBuild Compounds by @CalCraven in #683
- Populate both member types and classes by @daico007 in #684
- Parse charge and mass in convert mbuild by @daico007 in #687
- Convert mBuild custom group names by @CalCraven in #686
- Fix mass and charge in GSD writer; Add angles and dihedrals to GSD writer by @chrisjonesBSU in #680
Maintenance
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #667
- Resolve conflicts from main by @CalCraven in #675
New Contributors
- @bc118 made their first contribution in #640
- @chrisjonesBSU made their first contribution in #680
Full Changelog: 0.8.1...0.9.0