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avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

calc_bc_op_ld

cclib

Parsers and algorithms for computational chemistry logfiles

cdk

The Chemistry Development Kit

ce-tddft

Real-time TDDFT for Quantum-Espresso

chemlab

The chemistry library you were waiting for

cmark-gfm

GitHub's fork of cmark, a CommonMark parsing and rendering library and program in C

comput.-chem.

Fortran or C++ codes for computational chemistry

conda-rdkit

Conda build recipe for the rdkit

cppdft

Basic Density Functional Theory - made to be modular

deap

Distributed Evolutionary Algorithms in Python

deft

classical density-functional theory

erkale

ERKALE -- HF/DFT from Hel

espsim

Scoring of shape and ESP similarity with RDKit

firefly-proxy

A proxy software to help circumventing the Great Firewall.

fobis

FoBiS.py, Fortran projects Building System for poor people

fsplit

Split file into small portable chunks (Experimental)

git-demo

A demo project for practicing git commands.

gitextensions

Git Extensions is a standalone UI tool for managing git repositories. It also integrates with Windows Explorer and Microsoft Visual Studio (2015/2017/2019).

gitignore

A collection of useful .gitignore templates

goagent-crack

Use goagent and gogotester to FQ.

graphviz

Graph Visualization Tools

hands-on-genetic-algorithms-with-python

Hands-On Genetic Algorithms with Python, Published by Packt

hartree-fock

Hartree-Fock on H2 using STO-3G

hartree-fock-1

hartree-fock code

hartree-fock-2

Solution of Hartree-Fock equations within Pople's STO-3G basis set

hartree_fock

Implimentation of the reduced Hartree Fock method

hartreefock

A simple Fortran 90 Hartree Fock code

hfcxx

Hartree-Fock C++ code

hfsolver

Hartree Fock solver