Holger Kruse's repositories
cm5charges
computes CM5 charges from ORCA output
fortnet
Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.
gau2grid
Fast computation of a gaussian and its derivative on a grid.
gcp
geometrical counterpoise correction gCP ; fork of H. Kruse
gdma
Anthony Stone's Gaussian Distributed Multipole Analysis wrapped in CMake
geom_util
simple Fortran utility for plane-plane distance and ring centroid calculations.
LSQR
Modern Fortran sparse linear systems solver
mc-client-action
provision minio mc client for Github Action with basic functionality
neural-fortran
A parallel neural net microframework
psi4meta
tools for managing Psi4
psi4numpy
Combining Psi4 and Numpy for education and development.
psi4numpy_playground
probably all wrong
PsiCon2020
materials from PsiCon 2020
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
qrefine
Quantum Refinement Module
Quantum_Chemistry
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
rdkit-scripts
rdkit scripts making life easier
testing
playing and testing
Uni-Dock
Uni-Dock: a GPU-accelerated molecular docking program
Vina-GPU-2.0
Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
xtb
Semiempirical Extended Tight-Binding Program Package