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2024-python-project-feedback

bibtex_backup

c6h6-data

charge-dipole-model

denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe

denspart_horton2

Density-Based Fuzzy Atoms-in-Molecules Partitioning Package

gaussium

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

gbasis

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

gisa-params-fitting

gray-model

grid

Python library for numerical (molecular) integration, interpolation, and differentiation.

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

horton-grid

horton2-wrapper

integralgrid.jl

iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

julia-tutorial

Tutorials for Julia programming language

libmbd

Many-body dispersion library

libxc-hacking

Hacking exchange-correlation functional library libxc

lrccd

mcmurchie-davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

nmh-beamer-template

octopus_tutorials

Tutorials of (TD)DFT calculations within Octopus

pydirac

An interface to connect DIRAC

pydirac-papertools

pygace

reprepbuild

Build tool for Reproducible Reporting

short-range-xc-functionals

Python script for generating short-range xc functionals based on Dalton package.

stda

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

sustainablesoftwareengineering.jl