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bioconda-recipes

Conda recipes for the bioconda channel.

breathe

ReStructuredText and Sphinx bridge to Doxygen

brer_plugin

cms-python-devops

Python Module Development

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

cpython

The Python programming language

ensemble_md

This is a repository for developing simulation ensemble methods.

furo

A clean customizable documentation theme for Sphinx

gmxapi

Gromacs API

gmxapi-scripts

gmxapi_graph_0_2

Specification for second generation gmxapi work serialization.

gmxapi_practice

gromacs

personal GROMACS fork for basing development branches...

gromacs-gmxapi

Forked from the canonical GROMACS distribution, this repository supports the latests and greatest features of gmxapi that are not otherwise available.

gromacs-hpccm-recipes-3-stages

HPCCM recipes for GROMACS build and installation with 3 stages

gromacs-notebook

Porting gromacs-notebook in CSC environment

gromacs_gmxapi_clion_settings

settings repository for CLion IDE

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

muparser

official repository of the muparser fast math parser library

nanobind

nanobind: tiny and efficient C++/Python bindings

numpy

The fundamental package for scientific computing with Python.

opensycl

Multi-backend implementation of SYCL for CPUs and GPUs

packaging.python.org

Python Packaging User Guide

pdbchecker

pip

The Python package installer

pybind11

Seamless operability between C++11 and Python

pypackaging-native

A collection of content about key Python packaging topics and issues for projects using native code

python-package-best-practices

http://education.molssi.org/python-package-best-practices/

radical.pilot

RADICAL-Pilot

radical.saga

A Light-Weight Access Layer for Distributed Computing Infrastructure and Reference Implementation of the SAGA Python Language Bindings.