albert's repositories
cefine
commandline define
Cool-GIFs-For-GitHub
🤝 Awesome List of GIFs & avatars to use in GitHub.
cp2k
Quantum chemistry and solid state physics software package
CPCM-X
Extended conductor-like polarizable continuum solvation model
ford
Automatically generates FORtran Documentation from comments within the code.
fpm
Fortran Package Manager (fpm)
homebrew-qc
Brew formulas for xtb and related quantum chemistry programs
lfortran
Official main repository for LFortran
Lmod
Lmod: An Environment Module System based on Lua, Reads TCL Modules, Supports a Software Hierarchy
meson
The Meson Build System
multicharge
Electronegativity equilibration model for atomic partial charges
neural-fortran
A parallel framework for deep learning
numsa
Solvent accessible surface area calculation
nwchem
NWChem: Open Source High-Performance Computational Chemistry
oneMKL
oneAPI Math Kernel Library (oneMKL) Interfaces
playground
An interactive Fortran playground
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
ptb
Generalized tight-binding program
pyscf
Python module for quantum chemistry
pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
setup-fortran
GitHub action to setup Fortran compiler and toolchain
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
stdlib
Fortran Standard Library
tblite
Light-weight tight-binding framework
xtb
Semiempirical Extended Tight-Binding Program Package