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molmod

MolMod is a collection of molecular modelling tools for python.

molmod-feedstock

A conda-smithy repository for molmod.

nb-clean

Clean Jupyter notebooks of outputs, metadata, and empty cells, with Git integration

nbqa

Run isort, pyupgrade, mypy, pylint, flake8, and more on Jupyter Notebooks

nemo

A regression Kriging code written in Python

nglview

Jupyter widget to interactively view molecular structures and trajectories

numpy

Numpy main repository

obs-v4l2sink

obs studio output plugin for Video4Linux2 device

ogl

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

openmm-tutorial-msbs

OpenMM tutorial for the MSBS course

optdesign-tutorial

Tryout tutorial optimal design

paraopt

Paraopt is a simple parallel optimization toolbox.

pint

Operate and manipulate physical quantities in Python

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pycma

Python implementation of CMA-ES

pytest-regressions

Pytest plugin for regression testing: https://pytest-regressions.readthedocs.io

python-chemps2

Stand-alone python wrapper for CheMPS2

python-cython-ci-example

Demo project for building and deploying Python packages

python-mic

A Python MD demo with energy (and forces) computed in C++

python-unidiff

Unified diff python parsing/metadata extraction library

python-wildcard

pytis

A Python implementation of Transition Interface Sampling

qc_json_schema

A JSON Schema for Quantum Chemistry

qcgrids

QCGrids is a numerical integration library for quantum chemistry

quickff

A Python code to quickly derive ab initio parameterized force fields.

roberto

Collection of configurable development workflows

rofs-filtered

A filtered read-only filesystem for FUSE

rpiplay

An open-source AirPlay mirroring server for the Raspberry Pi. Supports iOS 9 and up.

solvespace

Parametric 2d/3d CAD