15 projects
qc-iodata
Python Input and Output Library for Quantum Chemistry
qc-procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
stepup
StepUp Core provides the basic framework for the StepUp build tool
qc-selector
Subset selection with maximum diversity.
stepup-reprep
StepUp RepRep is the StepUp extension for Reproducible Reporting
Parman
Parman extends Python concurrent.futures to facilitate parallel workflows
RepRepBuild
Build tool for Reproducible Reporting
BibSane
Sanitize BibTeX files without going insane
roberto
Collection of configurable development workflows
cardboardlint
Cheap lint solution for PRs.
iodata
Python Input and Output Library for Quantum Chemistry.
molmod
MolMod is a collection of molecular modelling tools for python.
tamkin
TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.
derivcheck
A robust and very sensitive tester for analytic derivatives.
yaff
YAFF is yet another force-field code.