skphy

afnl

A FORTRAN numerical library.

amset

Electronic transport properties from first-principles calculations

fpm

Fortran Package Manager (fpm)

fypp

Python powered Fortran preprocessor

Makefile

how to create a make file for a C or a Fortran project

UnfoldingPatch4vasp

Patch to include the Unfolding algortihm in VASP

xtb

Semiempirical Extended Tight-Binding Program Package

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

irrep

json-fortran

KISS Fortran routines to write (multi-dimensional) data as JSON

libmbd

Many-body dispersion library

mctc-lib

Modular computation tool chain library

Modern-Fortran

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

TspApproach