william-dawson Goto Github PK

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

bigdft-mac-ci

Use github action's to verifiy the compilation of BigDFT on a Mac

bigdft-nb

The BigDFT Notebook Experience

bigdft-school

Colab notebooks to execute BigDFT school tutorials

bigdft-suite-feedstock

A conda-smithy repository for bigdft-suite.

bigpoly

A project which demonstrates the interoperability of NTPoly and BigDFT

boast

BOAST aims at providing a framework to metaprogram, benchmark and validate computing kernels

conda-mpi4py

containerxp

BigDFT Container Related Files

cr3-supplementary

dbcsr

DBCSR: Distributed Block Compressed Sparse Row matrix library

dftbplus

DFTB+ general package for performing fast atomistic simulations

ford

Automatically generates FORtran Documentation from comments within the code.

fragmentdefinition

JSON Based Schema Describing A Fragment Module

fullerene-predictor

A program to try and predict the properties of fullerenes based on geometric criteria.

gfortran_osx-64-feedstock

A conda-smithy repository for gfortran_osx-64.

greedy_conformer

Post-process some conformers for duplicates.

idempotentsubmatrix

iso_area

libint

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

libxc-feedstock

A conda-smithy repository for libxc.

moonshot-bigdft

namelistmanager

Automaticly generates code and documentation from a given namelist.

nml-to-json

Convert Fortran namelists to JSON strings in memory.

ntpoly

A massively parallel library for computing the functions of sparse matrices.

ntpoly-feedstock

A conda-smithy repository for ntpoly.