39 projects
pydseamslib
Python bindings for the d-SEAMS C++ engine
linkcell
Periodic linked-cell k-nearest neighbour search
anneal
A package for various annealing and quenching techniques
eon-akmc
eOn kinetic Monte Carlo / AKMC (PyPI: eon-akmc; import eon)
readcon-chemfiles
Python bindings for readcon-core with chemfiles import/selection (libchemfiles linked)
readcon
Python bindings for readcon-core CON/convel file parser
readcon-db
Mmap CON corpus store (LMDB/Heed) with xxHash exact match
asv-runner
Core Python benchmark code for ASV
aiida-eon
AiiDA 2 plugin for eOn: eonclient jobs, CON data, and workchains
snapper-fmt
Semantic line break formatter for Org, LaTeX, Markdown, and plaintext
chemparseplot
Parsers and plotting tools for computational chemistry
metatomic-torchsim
TorchSim integration for metatomic models
metatomic-ase
ASE interface to use metatomic atomistic machine learning models
rgpot
Potential energy surfaces for atomistic simulation (LJ + Metatomic multi-ABI dlopen; nanobind abi3)
pyeonclient
Nanobind bindings to the eOn C++ client (Matter, Parameters, Potential, Jobs, NEB, RGPOT)
asv-tachyon
Modern web UI for airspeed velocity (ASV) benchmark results
asv-spyglass
File-oriented ASV result comparer with env inventory and SBOM-style diffs
asv-bench-tachyon
Tachyon sampling benchmark type for ASV (sample_* metrics via profiling.sampling)
wailord
Wailord is a python library to interact with ORCA
rgpycrumbs
A dispatcher-based analytical and computational suite for chemical physics
eon-schema
Shared eOn L0 Cap'n Proto SSoT, L1 job-config pydantic models, and L2 API specs for eon-akmc + pyeonclient
eindir
A set of "particles" or components mainly focused on working with functions in ND.
sphinx-rustdoc-postprocess
Post-process sphinxcontrib-rust RST output, converting leftover markdown to proper RST via pandoc.
gauss-jacobi-quad
CPython extension for GaussJacobiQuad (ISO_C_BINDING; Stable ABI + free-threaded wheels)
rtrash
Python bindings for rtrash — FreeDesktop trash as a safe alternative to os.remove
pychum
Input file generators for computational chemistry
pyrsx
Python bindings for rsx: high-performance RAD-seq sex determination toolkit
asv
Airspeed Velocity: A simple Python history benchmarking tool
pytest-pep723
Pytest plugin to verify PEP 723 inline script metadata covers all imports.
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
pyseldonlib
Python Bindings for the Seldon Framework
pyflowy
Python bindings for flowy
asv_bench_memray
A memray benchmark plugin for asv
pypotlib
Python bindings and ASE adapters for potlib
probsamplers
JupyterLab version of mcmc-demo
