Ben Hourahine's repositories
CCS
Curvature Constrained Splines
cmakeHelloELSI
Test example for cmake hello world with library import
daresbury_xTB
Material for the DFTB+ school in Daresbury 2022
develguide
DFTB+ developer guide
develpages
Files and scripts used to generate DFTB+ developer pages
dftbp-extmodel
External model for DFTB+ code via a library
dftbplus.github.io
Github pages for dftbplus
dftbplus_restarter
Scripts to easily prepare input files to restart DFTB+ MD simulations
dftd3-lib
Library version of S. Grimmes DFTD3 code.
dpdata
Manipulating DeePMD-kit, VASP, LAMMPS data formats.
fortuno
User friendly, flexible and extensible object-oriented Fortran unit testing framework for testing serial, MPI-parallelized and coarray-parallelized applications
fypp
Python powered Fortran preprocessor
fytest
Instant unit testing framework for Fortran
hsd-python
Python routines to manipulate HSD data
i-pi
i-PI: a universal force engine
latex-github-collab
A Github template for writing LaTeX documents collaboratively with automatic rendering using Github actions.
mpifx
Modern Fortran wrappers around MPI routines
psi_k
Highlight article for November 2021
real-time-TDDFTB-Daresbury
Workshop Ehrenfest
recipes
DFTB+ recipes
scalapackfx
Modern Fortran wrappers around ScaLAPACK routines
simple-dftd3
reimplementation of the DFT-D3 program
skprogs
Basic programs for generating Slater-Koster files for the DFTB-method
tblite
Light-weight tight-binding framework
toml-f
TOML parser implementation for data serialization and deserialization in Fortran
xtb
Semiempirical Extended Tight-Binding Program Package