This update adds pymatgen interfaces to ramannoodle. Through pymatgen, ramannoodle is now compatible with more DFT packages.
New features
io.pymatgen
module for interacting with pymatgenStructure
's,Trajectory
's, etc. 4984f65- Added
InterpolationModel.add_dof_from_pymatgen
for building interpolation models from pymatgen objects. a6786f6 - Added
ARTModel.add_art_from_pymatgen
for building ART models from pymatgen objects 4984f65 - Added
[pymatgen]
install option group to enable pymatgen interfaces f3bd2b7
Improvements
- Explicitly specified public API using
__all__
in__init__.py
files f3bd2b7 - Reorganized scratch files written during testing f3bd2b7
- Made submodules private where appropriate f3bd2b7
Documentation
- Added a short pymatgen guide to the IO guide f3bd2b7
- Improved doc structure to better reflect public API (using private submodules) c20fa41
- Pymatgen lists ramannoodle as an external package materialsproject/pymatgen#4094