Sonu Kumar's repositories
UnfoldingPatch4vasp
Patch to include the Unfolding algortihm in VASP
bml
The Basic Matrix Library (bml)
dftbplus
DFTB+ general package for performing fast atomistic simulations
dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
ffr-PWDFT
A poor man's density functional theory program
finterp
Multidimensional Linear Interpolation with Modern Fortran
fortran-curl
Fortran 2008 interface bindings to libcurl
fortran-submodule
Examples of modern Fortran 2008 submodule
fprettify
auto-formatter for modern fortran source code
HartreeFock
A program implementing the Hartree–Fock (also post-HF)/self-consistent field method (also DIIS) with Gaussian orbitals
json-fortran
KISS Fortran routines to write (multi-dimensional) data as JSON
libmbd
Many-body dispersion library
mctc-lib
Modular computation tool chain library
ProgrammingProjects
C++ Programming Tutorial in Chemistry
pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
python-fortran
Python-Fortran bindings examples
resources
References, presentations and other resources
rlibm-all
RLIBM-ALL: A correctly rounded math library and a polynomial generator that produces correct results for multiple floating point representations and rounding modes
simple-dftd3
reimplementation of the DFT-D3 program
spack
A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
text_mining_tools
Tools to facilitate NLP of scientific literature