19 projects
rgpycrumbs
A dispatcher-based analytical and visualization suite for chemical physics
chemparseplot
Parsers and plotting tools for computational chemistry
asv_spyglass
File oriented ASV benchmark comparer
asv
Airspeed Velocity: A simple Python history benchmarking tool
bless_rs
Reserved package: bless_rs
pyreadcon
Python bindings to readcon-core
noe
A modern EON server component
pygpsaddle
Python bindings to Gaussian processes for accelerating saddle searches for atomistic systems.
pychumpchem
Input file generators for computational chemistry
pydseamslib
Python bindings for seams-core
pyseldonlib
Python Bindings for the Seldon Framework
pyflowy
Python bindings for flowy
anneal
A package for various annealing and quenching techniques
eindir
A set of "particles" or components mainly focused on working with functions in ND.
asv_runner
Core Python benchmark code for ASV
asv_bench_memray
A memray benchmark plugin for asv
pypotlib
Python bindings and ASE adapters for potlib
probsamplers
JupyterLab version of mcmc-demo
wailord
Wailord is a python library to interact with ORCA
