awvwgk
Theoretical chemist, computational chemistry researcher, developing quantum chemistry in Fortran, Python and C++, packaging scientific software.
Microsoft Research, AI for ScienceAmsterdam, Netherlands
Pinned Repositories
flox
Implementation of lox following https://craftinginterpreters.com
fortty
Create colorful terminal applications in Fortran
r2scan-d4-paper
Dispersion corrected meta-generalized gradient approximation for general chemical applications
stdlib-docs
Soon to be completed user documentation for the Fortran standard library
dftbplus
DFTB+ general package for performing fast atomistic simulations
dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
fpm
Fortran Package Manager (fpm)
xtb
Semiempirical Extended Tight-Binding Program Package
tblite
Light-weight tight-binding framework
toml-f
TOML parser implementation for data serialization and deserialization in Fortran
awvwgk's Repositories
awvwgk/xtb
Semiempirical Extended Tight-Binding Program Package
awvwgk/dftbplus
DFTB+ general package for performing fast atomistic simulations
awvwgk/simple-dftd3
reimplementation of the DFT-D3 program
awvwgk/aurora
Implementation of the Aurora model for atmospheric forecasting
awvwgk/azure-mgmt-containerregistry-feedstock
A conda-smithy repository for azure-mgmt-containerregistry.
awvwgk/beanie-feedstock
A conda-smithy repository for beanie.
awvwgk/circlify-feedstock
A conda-smithy repository for circlify.
awvwgk/conda-forge-repodata-patches-feedstock
A conda-smithy repository for conda-forge-repodata-patches.
awvwgk/curcuma
Simple small molecular docking and conformation filtering tool.
awvwgk/dftbplus-recipes
DFTB+ recipes
awvwgk/fortran-webpage
New Fortran webpage
awvwgk/graph-pes
train and use graph-based ML models of potential energy surfaces
awvwgk/knack-feedstock
A conda-smithy repository for knack.
awvwgk/markdown-include-feedstock
A conda-smithy repository for markdown-include.
awvwgk/mattersim
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
awvwgk/microsoft-aurora-feedstock
A conda-smithy repository for microsoft-aurora.
awvwgk/MINGW-packages
Package scripts for MinGW-w64 targets to build under MSYS2.
awvwgk/mpl-sphinx-theme-feedstock
A conda-smithy repository for mpl-sphinx-theme.
awvwgk/pygments-ansi-color-feedstock
A conda-smithy repository for pygments-ansi-color.
awvwgk/pyscf
Python module for quantum chemistry
awvwgk/pyscf.github.io
PySCF website and documentation
awvwgk/pytorch-feedstock
A conda-smithy repository for pytorch-cpu.
awvwgk/scine-puffin-feedstock
A conda-smithy repository for scine-puffin.
awvwgk/scipy
SciPy library main repository
awvwgk/spack
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
awvwgk/spglib-feedstock
A conda-smithy repository for spglib.
awvwgk/sphinx-fortran-feedstock
A conda-smithy repository for sphinx-fortran.
awvwgk/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
awvwgk/tempita-feedstock
A conda-smithy repository for tempita.
awvwgk/xtb-feedstock
A conda-smithy repository for xtb.