Andrew Abi-Mansour's repositories
pygran-analysis
analysis module for PyGran: a DEM toolkit for rapid quantitative analysis of granular/powder systems
pygran-sim
Interoperability tool for running DEM simulation
pyliggghts
LIGGGHTS DEM engine with python API
cookiecutter-mmschema
Python-centric Cookiecutter for MMSchema translators
interop
Library for building interoperable and scalable workflows
mmic_optim_gmx
MMIC for energy optimization using gmx
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
pdbxyz-xyzpdb
Scripts to convert from PDB to XYZ and vice versa, without using the existing TINKER programs for conversion.
pygran-params
materials parameter module for PyGran
QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks