Pinned Repositories
avogadro-container
Container version of avogadro1 for distros not supporting avogadro1 anymore
cefine
commandline define
cmake_proj
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
crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
dftbplus
DFTB+ general package for performing fast atomistic simulations
ford
Automatically generates FORtran Documentation from comments within the code.
fortran2018-examples
Fortran 2018 standard examples with broad applications
Albkat's Repositories
Albkat/cefine
commandline define
Albkat/cmake_proj
Albkat/Cool-GIFs-For-GitHub
🤝 Awesome List of GIFs & avatars to use in GitHub.
Albkat/cp2k
Quantum chemistry and solid state physics software package
Albkat/CPCM-X
Extended conductor-like polarizable continuum solvation model
Albkat/ford
Automatically generates FORtran Documentation from comments within the code.
Albkat/fpm
Fortran Package Manager (fpm)
Albkat/homebrew-qc
Brew formulas for xtb and related quantum chemistry programs
Albkat/lfortran
Official main repository for LFortran
Albkat/Lmod
Lmod: An Environment Module System based on Lua, Reads TCL Modules, Supports a Software Hierarchy
Albkat/meson
The Meson Build System
Albkat/multicharge
Electronegativity equilibration model for atomic partial charges
Albkat/neural-fortran
A parallel framework for deep learning
Albkat/numsa
Solvent accessible surface area calculation
Albkat/nwchem
NWChem: Open Source High-Performance Computational Chemistry
Albkat/oneMKL
oneAPI Math Kernel Library (oneMKL) Interfaces
Albkat/playground
An interactive Fortran playground
Albkat/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Albkat/ptb
Generalized tight-binding program
Albkat/pyscf
Python module for quantum chemistry
Albkat/pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Albkat/scf
QC2
Albkat/Scripts
General repo for useful scripts
Albkat/setup-fortran
GitHub action to setup Fortran compiler and toolchain
Albkat/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Albkat/stdlib
Fortran Standard Library
Albkat/talks_
Material for talks
Albkat/tblite
Light-weight tight-binding framework
Albkat/xtb
Semiempirical Extended Tight-Binding Program Package
Albkat/xtb_docs