Pinned Repositories
abinit-feedstock
A conda-smithy repository for abinit.
atom-beautify
:lipstick: Universal beautification package for Atom editor (:warning: Currently migrating to https://github.com/Unibeautify/ and have very limited bandwidth for Atom-Beautify Issues. Thank you for your patience and understanding :heart: )
autodock-sweep
Generates a comprehensive set of docking calculations to simplify automatic searches for off target binding.
Basic-Fortran-Wrapping
This project maintains working examples for how to wrap up Fortran code to be used in other languages.
basis_set_exchange
A repository for quantum chemistry basis sets
NameListManager
Automaticly generates code and documentation from a given namelist.
NTPoly
A massively parallel library for computing the functions of sparse matrices.
ParallelMatrixMarket
A library that can be used to read and write the matrix market format in parallel.
william-dawson's Repositories
william-dawson/NTPoly
A massively parallel library for computing the functions of sparse matrices.
william-dawson/abinit-feedstock
A conda-smithy repository for abinit.
william-dawson/basis_set_exchange
A repository for quantum chemistry basis sets
william-dawson/bigdft-mac-ci
Use github action's to verifiy the compilation of BigDFT on a Mac
william-dawson/bigdft-school
Colab notebooks to execute BigDFT school tutorials
william-dawson/bigdft-suite-feedstock
A conda-smithy repository for bigdft-suite.
william-dawson/CompoundScripts
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
william-dawson/conda-mpi4py
william-dawson/ContainerXP
BigDFT Container Related Files
william-dawson/CR3-Supplementary
william-dawson/dftbplus
DFTB+ general package for performing fast atomistic simulations
william-dawson/fullerene-predictor
A program to try and predict the properties of fullerenes based on geometric criteria.
william-dawson/gfortran_osx-64-feedstock
A conda-smithy repository for gfortran_osx-64.
william-dawson/greedy_conformer
Post-process some conformers for duplicates.
william-dawson/iso_area
william-dawson/libxc-feedstock
A conda-smithy repository for libxc.
william-dawson/ntpoly-feedstock
A conda-smithy repository for ntpoly.
william-dawson/nwchem
NWChem: Open Source High-Performance Computational Chemistry
william-dawson/psi4-bug-mac
william-dawson/pyscf
Python module for quantum chemistry
william-dawson/resources
Repository containing various resources related to the code execution and data
william-dawson/RSDFT_DEVELOP
william-dawson/sphinx-to-github
Sphinx extension & script to prepare Sphinx html output for github pages.
william-dawson/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
william-dawson/test-binder
william-dawson/test-colab
william-dawson/test-mpi-actions
william-dawson/toml-f
TOML parser implementation for data serialization and deserialization in Fortran
william-dawson/william-dawson.github.io
william-dawson/yukawa-benchmark