Hashan-Peiris's Stars
pypa/setuptools-scm
the blessed package to manage your versions by scm tags
openforcefield/qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
gcmt-group/sod
Site-Occupation Disorder
materialsproject/mpmorph
MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.
mrkllntschpp/lammps-tutorials
LAMMPS tutorials for Beginners
QijingZheng/VaspBandUnfolding
A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
jfh3/PYFIT-FF
PYFIT-FF is a tool for training feed-forward artificial neural network (NN) interatomic potentials to interpolate between density functional theory energy predictions
pyiron-dev/pyiron-nist-workshop
maise-guide/maise
MAISE Module for Ab Initio Structure Evolution (MAISE)