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aiida-gaussian-datatypes

AiiDA Plugin for Gaussian Basissets and Pseudopotentials

aiida-plugin-cutter

Cookie cutter recipe for AiiDA plugins.

aiida-qp2

AiiDA plugin for quantum package

aiida-registry

Find plugins for AiiDA

awesome-python-chemistry

A curated list of Python packages related to chemistry

awesome-quantum-software

Curated list of open-source quantum software projects.

binder-jupyter

centralized-workflow-exercise

cmake-workshop

CMake

coderefinery-documentation-example-project

Example project for coderefinery documentation lesson

collaborative-taco

compoundscripts

Collection of 'compound scripts' for use with the ORCA quantum chemistry software

conda-forge-pinning-feedstock

A conda-smithy repository for conda-forge-pinning.

deep-learning-papers-reading-roadmap

Deep Learning papers reading roadmap for anyone who are eager to learn this amazing tech!

deepqmc

Deep learning quantum Monte Carlo for electrons in real space

dftlibs-qmckl-demo

Jupyter notebooks demonstrating the use of open-source libraries for DFT calculations.

enzomonino_cycle

fit_and_plot

Scripts for post-processing of the molecular dynamics (TSH) simulations.

forking-workflow-exercise

fti

Fault Tolerance Interface

hackathon

Build-system hackathon

hdf5-on-manylinux

Docker containers for producing manylinux wheels with HDF5 library

highfive

HighFive - Header-only C++ HDF5 interface

jupyter

Course material on Jupyter Notebooks and JupyterLab.

memray

Memray is a memory profiler for Python

ml-tsh

Scripts for launching molecular dynamics based on Machine Learning.

not-autotools

A collection of awesome and self-documented m4 macros for GNU Autotools

numgrid

Numerical integration grid for molecules.

numpy

The fundamental package for scientific computing with Python.

placement

A python application to help you place your processes and threads on the cpu cores, and to let you check the placement is correct