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actiontests

Repository for testing and debugging Github actions

comment-artifact

GitHub Actions for updating PR description with a link to download an artifact

equistore

Storage format for equivariant atomistic machine learning

gmx_power_usage

Estimate power usage of your GROMACS MD simulation

gromacs

Public/backup repository of the gromacs molecular simulation toolkit

gromacswrapper

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, and 2016.x, all with the same Python code) into python scripts. This is generally superior to shell scripts because of python’s better error handling and superior data structures. It also allows for modularization and code re-use. In addition, commands, warnings and errors are logged to a file so that there exists a complete history of what has been done.

kernel-tutorials

A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling

librascal

A scalable and versatile library to generate representations for atomic-scale learning

linearcalculator

A frontend to calculator linear models with equisolve and rascaline

mdacli

Command line interface for MDAnalysis

mdacli-feedstock

A conda-smithy repository for mdacli.

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

mdanalysis.github.io

MDAnalysis home page mdanalysis.org as GitHub pages.

mpltex

mpltex is a python package for producing publication quality images using matplotlib.

nightly-wheels

Build wheels nightly and allow to install them with pip

obs-lyrics

Manage and display lyrics to any text source in your OBS scene.

obs-studio

OBS Studio - Free and open source software for live streaming and screen recording

obs-websocket

Remote control of OBS Studio made easy.

obs-websocket-py

Python library to communicate with an obs-websocket server (for OBS Studio)

pair_descriptor

Compute and selection with pair desciptors

pet

Point Edge Transformer

picocentauri

plode-code

Auxiliary Code Repository for 'Physics-inspired Equivariant Descriptors of Non-bonded Interactions'

pycoulomb

Python Implementation for Coulomb interactions

pysnips

Python code snippets and little algorithms for daily work

pythonators

Python Project

rascaline

sampleproject

Sample project for the COSMO retreat teaching collaborative programming using Git and Github

scikit-matter

A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities

scipy

SciPy library main repository