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
Language:Fortran8 4 02
fortty
Create colorful terminal applications in Fortran
Language:Fortran11 3 01
r2scan-d4-paper
Dispersion corrected meta-generalized gradient approximation for general chemical applications
8 5 01
stdlib-docs
Soon to be completed user documentation for the Fortran standard library
Language:CSS8 5 32
dftbplus
DFTB+ general package for performing fast atomistic simulations
Language:Fortran327 22 319165
dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Language:Fortran160 10 10545
fpm
Fortran Package Manager (fpm)
Language:Fortran876 27 49099
xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran568 33 489144
tblite
Light-weight tight-binding framework
Language:Fortran96 6 8735
toml-f
TOML parser implementation for data serialization and deserialization in Fortran
Language:Fortran99 6 6323

awvwgk's Repositories

awvwgk/test-drive
The simple testing framework
Language:Fortran2 1 0
awvwgk/dftbplus
DFTB+ general package for performing fast atomistic simulations
Language:Fortran1 2 01
awvwgk/fortran-package-manager
Fortran Package Manager
Language:Fortran1 2 0
awvwgk/aurora
Implementation of the Aurora model for atmospheric forecasting
Language:Python
awvwgk/conda-forge-pinning-feedstock
A conda-smithy repository for conda-forge-pinning.
Language:Python2 0
awvwgk/conda-forge-repodata-patches-feedstock
A conda-smithy repository for conda-forge-repodata-patches.
Language:Python1 0
awvwgk/cpp-d4
C++ port of DFT-D4
Language:C++
awvwgk/crest-feedstock
A conda-smithy repository for crest.
awvwgk/curcuma
Simple small molecular docking and conformation filtering tool.
Language:C++1 0
awvwgk/dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Language:Fortran2 01
awvwgk/fortls
fortls - Fortran Language Server
Language:Python1 0
awvwgk/fortran-webpage
New Fortran webpage
Language:Python1 0
awvwgk/jax-feedstock
A conda-smithy repository for jax.
awvwgk/jaxtyping-feedstock
A conda-smithy repository for jaxtyping.
1 0
awvwgk/json-fortran
A Modern Fortran JSON API
Language:Fortran2 0
awvwgk/libnegf
Language:Fortran
awvwgk/libxc-feedstock
A conda-smithy repository for libxc.
Language:Shell
awvwgk/mctc-lib
Modular computation tool chain
Language:Fortran
awvwgk/mctc-lib-feedstock
A conda-smithy repository for mctc-lib.
awvwgk/microsoft-aurora-feedstock
A conda-smithy repository for microsoft-aurora.
awvwgk/MINGW-packages
Package scripts for MinGW-w64 targets to build under MSYS2.
Language:Shell2 0
awvwgk/mopac
Molecular Orbital PACkage
Language:Fortran1 0
awvwgk/multicharge
Electronegativity equilibration model for charges and multipoles
Language:Fortran
awvwgk/nlopt
library for nonlinear optimization, wrapping many algorithms for global and local, constrained or unconstrained, optimization
Language:C2 01
awvwgk/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Language:C++0 0
awvwgk/scipy
SciPy library main repository
Language:Python1 01
awvwgk/shell
The ultimate cross-platform, bash-like shell
Language:Rust
awvwgk/simple-dftd3-feedstock
A conda-smithy repository for simple-dftd3.
Language:Shell
awvwgk/spglib-feedstock
A conda-smithy repository for spglib.
Language:Shell1 0
awvwgk/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Language:Python