27 projects
metatomic-ase
ASE interface to use metatomic atomistic machine learning models
metatomic-torchsim
TorchSim integration for metatomic models
readcon
Python bindings for readcon-core CON/convel file parser
snapper-fmt
Semantic line break formatter for Org, LaTeX, Markdown, and plaintext
pyrsx
Python bindings for rsx: high-performance RAD-seq sex determination toolkit
chemparseplot
Parsers and plotting tools for computational chemistry
rgpycrumbs
A dispatcher-based analytical and computational suite for chemical physics
pytest-pep723
Pytest plugin to verify PEP 723 inline script metadata covers all imports.
pychum
Input file generators for computational chemistry
sphinx-rustdoc-postprocess
Post-process sphinxcontrib-rust RST output, converting leftover markdown to proper RST via pandoc.
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
