22 projects
qc-procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
stepup-reprep
StepUp RepRep is the StepUp extension for Reproducible Reporting
stepup
StepUp Core provides the basic framework for the StepUp build tool
TinyDFT
Minimalistic atomic DFT code.
qc-iodata
Python Input and Output Library for Quantum Chemistry
qc-selector
Subset selection with maximum diversity.
stepup-queue
StepUp Queue integrates queued jobs into a StepUp workflow.
stacie
STable AutoCorrelation Integral Estimator (STACIE)
soapboxslide
A Computational Soap Box Slide
TinyFF
Minimalistic Force Field evaluator.
btrup
BtrUp: Btrfs + Borg backup script
optdesign
Simple Python implementation of linear optimal design algorithms.
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.
