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api-namespace-plugin

Experimental mypy plugin for the array-API __array_namespace__ protocol

array-api

RFC document, tooling and other content related to the array API standard

assertionlib

A package for performing assertions and providing informative exception messages.

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

cyber_training_workshop_2021

cython

The most widely used Python to C compiler

data-cat

A databasing framework for the Compound Attachment Tools package (CAT).

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-cat

A collection of tools for the analysis of nanocrystals.

nano-qmflows

Package containing several workflows to compute molecular properties for nanomaterials

nano-qmflows-manylinux

Manylinux docker image with Nano-QMFlows C++ dependencies

nano-utils

Utility functions used throughout the various nlesc-nano repositories.

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.

schema

Schema validation just got Pythonic