foxtran's repositories
carbon-lang
Carbon Language's main repository: documents, design, implementation, and related tools. (NOTE: Carbon Language is experimental; see README)
FractionalDerivativesDFT
Applying Fractional Derivatives to Density Functional Theory
FEP-scripts
FEP running scripts for HPC4 cluster
eccodes
ECMWF's GRIB and BUFR decoding/encoding library
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
homebrew-multiwfn
A homebrew formula for Multiwfn
lapack
LAPACK development repository
libcint
general GTO integrals for quantum chemistry
openqp
The main repository of Open Quantum Platform (OpenQP)
pcmsolver
An API for the Polarizable Continuum Model
pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
pytorch
Tensors and Dynamic neural networks in Python with strong GPU acceleration
simple-dftd3
reimplementation of the DFT-D3 program
SLB4MPI
OpenMP-like load balancers for MPI
tblite
Light-weight tight-binding framework
ttopt
Gradient-free optimization method for multivariable functions based on the low rank tensor train (TT) format and maximal-volume principle.
xtb
Semiempirical Extended Tight-Binding Program Package