BvB93/nano-qmflows
Package containing several workflows to compute molecular properties for nanomaterials
Repositories
BvB93/types-plams
Stub files for PLAMS
BvB93/types-noodles
Typing stubs for noodles
BvB93/gromacs-artifacts
Unofficial build artifacts for gromacs/gromacs
BvB93/nano-qmflows-manylinux
Manylinux docker image with Nano-QMFlows C++ dependencies
BvB93/rdkit
The official sources for the RDKit library
BvB93/threadpoolctl
Python helpers to limit the number of threads used in native libraries that handle their own internal threadpool (BLAS and OpenMP implementations)
BvB93/uarray
A general dispatch and override mechanism for Python.
BvB93/mdtraj
An open library for the analysis of molecular dynamics trajectories
BvB93/cibuildwheel
🎡 Build Python wheels for all the platforms on CI with minimal configuration.
BvB93/auditwheel
Auditing and relabeling cross-distribution Linux wheels.
BvB93/cython
The most widely used Python to C compiler
BvB93/types-rdkit
Typing stubs for RDKit
BvB93/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
BvB93/pyparsing
Python library for creating PEG parsers
BvB93/cp2k
Quantum chemistry and solid state physics software package
BvB93/typeshed
Collection of library stubs for Python, with static types
BvB93/numpy
The fundamental package for scientific computing with Python.
BvB93/api-namespace-plugin
Experimental mypy plugin for the array-API __array_namespace__ protocol
BvB93/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
BvB93/auto-FOX
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
BvB93/nano-CAT
A collection of tools for the analysis of nanocrystals.
BvB93/noodles
Computational workflow engine, making distributed computing in Python easy!
BvB93/Nano-Utils
Utility functions used throughout the various nlesc-nano repositories.
BvB93/AssertionLib
A package for performing assertions and providing informative exception messages.
BvB93/PLAMS
Python Library for Automating Molecular Simulations
BvB93/data-CAT
A databasing framework for the Compound Attachment Tools package (CAT).
BvB93/CAT
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
BvB93/mypy
Optional static typing for Python 3 and 2 (PEP 484)
BvB93/SBU-Reporter
Tools for collection, formating and reporting SBU usage on the SURFsara HPC clusters.