23 projects
stacie
STACIE is the STable AutoCorrelation Integral Estimator for time-correlated data.
stepup-reprep
StepUp extension for Reproducible Reporting
TinyFF
Minimalistic Force Field evaluator.
stepup-queue
Integrate SLURM jobs into a StepUp workflow
stepup
A dynamic Python build tool for reproducible workflows
snipwise
Keep text snippets in sync across files in a project
qc-procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
TinyDFT
Minimalistic atomic DFT code.
qc-iodata
Python Input and Output Library for Quantum Chemistry
qc-selector
Subset selection with maximum diversity.
soapboxslide
A Computational Soap Box Slide
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.
