Add support for rebo type forcefield. - Githubissues

madreher / LammpsInputBuilder

LammpsInputBuilder (or LIB) is a Python library designed to generate Lammps inputs from a molecular model, a forcefield, and a high-level definition of a simulation workflow.

MIT License

0 stars 0 forks source link

Add support for rebo type forcefield. #18

Closed madreher closed 1 month ago

madreher commented 1 month ago

Add support for the rebo family of potential file. Provide the same feature set as with ReaxFF

github-actions[bot] commented 1 month ago

Coverage report

Click to see where and how coverage changed

File	Statements	Missing	Coverage	Coverage (new stmts)	Lines missing
python/lammpsinputbuilder
typedmolecule.py					352, 354, 363, 376, 379-384, 393-394, 409, 419, 444, 465, 484, 491
python/lammpsinputbuilder/loader
typedmolecule_loader.py
python/lammpsinputbuilder/model
typedmolecule_model.py
python/lammpsinputbuilder/utility
model_to_data.py					274, 278
Project Total

This report was generated by python-coverage-comment-action