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accelerating-serial-code

This tutorial will show how to parallelize a simple Monte Carlo operation using a GPU accelerator.

accelmc

ait4cms

alvarovm.github.io

aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

armci-mpi

ARCMI-MPI mirror

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

atomistica

Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS

awesome-cpp

A curated list of awesome C/C++ frameworks, libraries, resources, and shiny things. Inspired by awesome-... stuff.

bigdft

this is a copy (probably outdated) of the oficial branch, please visit bigdft.org for the latest changes

blis

BLAS-like Library Instantiation Software Framework

cclib

Parsers and algorithms for computational chemistry logfiles

cereal

A C++11 library for serialization

chembl_webresource_client

Python client for accessing ChEMBL webservices.

chemdataextractor

Automatically extract chemical information from scientific documents

cmake-tutorial-gitactions

compperfworkshop-2021

2021 ALCF Computational Performance Workshop

conda-rdkit

Conda build recipe for the rdkit

conditional-molecular-design-ssvae

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

cp2k

Mirror of official svn repository at sourceforge. Synced every 5 minutes.

cuda-training-series

Training materials associated with NVIDIA's CUDA Training Series (www.olcf.ornl.gov/cuda-training-series/)

cuda_proxy

Several Cray CUDA Proxy samples.

data-structures-and-algorithms

This repo helps keep track about exercises, Jupyter Notebooks and projects from the Data Structures & Algorithms Nanodegree Program offered at Udacity.

datascience-for-chem-materials

Collection of notes and exercises of data science methods for chemistry and materials

datasciencespecialization.github.io

http://DataScienceSpecialization.github.io

datasharing

The Leek group guide to data sharing

denstoolkit

dragonfly

An open source python library for scalable Bayesian optimisation.

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.