Bas van Beek's repositories
nano-qmflows
Package containing several workflows to compute molecular properties for nanomaterials
api-namespace-plugin
Experimental mypy plugin for the array-API __array_namespace__ protocol
auditwheel
Auditing and relabeling cross-distribution Linux wheels.
auto-FOX
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
CAT
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
cibuildwheel
🎡 Build Python wheels for all the platforms on CI with minimal configuration.
cp2k
Quantum chemistry and solid state physics software package
cpython
The Python programming language
cython
The most widely used Python to C compiler
gromacs-artifacts
Unofficial build artifacts for gromacs/gromacs
h5py
HDF5 for Python -- The h5py package is a Pythonic interface to the HDF5 binary data format.
libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
mdtraj
An open library for the analysis of molecular dynamics trajectories
mypy
Optional static typing for Python 3 and 2 (PEP 484)
nano-qmflows-manylinux
Manylinux docker image with Nano-QMFlows C++ dependencies
noodles
Computational workflow engine, making distributed computing in Python easy!
numpy
The fundamental package for scientific computing with Python.
pandas
Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more
PLAMS
Python Library for Automating Molecular Simulations
pydantic
Data parsing and validation using Python type hints
pyparsing
Python library for creating PEG parsers
rdkit
The official sources for the RDKit library
SBU-Reporter
Tools for collection, formating and reporting SBU usage on the SURFsara HPC clusters.
scipy
Scipy library main repository
threadpoolctl
Python helpers to limit the number of threads used in native libraries that handle their own internal threadpool (BLAS and OpenMP implementations)
types-noodles
Typing stubs for noodles
types-plams
Stub files for PLAMS
types-rdkit
Typing stubs for RDKit
typeshed
Collection of library stubs for Python, with static types
uarray
A general dispatch and override mechanism for Python.