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25 repositories

qcmaquis
Public
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry quantum-chemistry-methods
C++
•
BSD 3-Clause "New" or "Revised" License
•18•46•23•0•Updated Apr 23, 2026Apr 23, 2026
nevpt2
Public
QD-NEVPT2 program originally by Angeli, Cimiraglia and Malrieu with QCMaquis DMRG, Cholesky decomposition of integrals and OpenMOLCAS interface support. To be i…
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry quantum-chemistry-methods
Fortran
•
GNU Lesser General Public License v2.1
•4•8•0•0•Updated Feb 16, 2026Feb 16, 2026
parrot
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Oct 20, 2025Oct 20, 2025
chemoton
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•8•60•3•0•Updated Oct 9, 2025Oct 9, 2025
kinetx
Public
C++
•
BSD 3-Clause "New" or "Revised" License
•0•4•0•0•Updated Oct 9, 2025Oct 9, 2025
art
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•1•3•0•0•Updated Oct 9, 2025Oct 9, 2025
swoose
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•1•15•0•0•Updated Oct 9, 2025Oct 9, 2025
puffin
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•1•13•1•0•Updated Oct 9, 2025Oct 9, 2025
readuct
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•4•24•3•0•Updated Oct 9, 2025Oct 9, 2025
xtb_wrapper
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•3•3•3•0•Updated Oct 9, 2025Oct 9, 2025
serenity_wrapper
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Oct 9, 2025Oct 9, 2025
sparrow
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•16•88•8•0•Updated Oct 9, 2025Oct 9, 2025
database
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•0•2•3•0•Updated Oct 9, 2025Oct 9, 2025
molassembler
Public
Chemoinformatics toolkit with support for inorganic molecules
chemistry graph-algorithms molecule
chemistry graph-algorithms molecule data-structures chemoinformatics molecule-builder conformer-generator stereochemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•9•45•4•0•Updated Oct 9, 2025Oct 9, 2025
utilities
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•4•6•3•1•Updated Oct 9, 2025Oct 9, 2025
core
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•3•4•1•0•Updated Oct 9, 2025Oct 9, 2025
autocas
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•4•38•8•2•Updated Sep 26, 2025Sep 26, 2025
development-utils
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
CMake
•
BSD 3-Clause "New" or "Revised" License
•1•0•1•0•Updated Sep 26, 2025Sep 26, 2025
vizchemoton
Public
Visualization of the reaction networks from Chemoton, including networks, energies, molecular models and profiles, based in Bokeh
HTML
•
BSD 3-Clause "New" or "Revised" License
•0•3•0•0•Updated Aug 19, 2025Aug 19, 2025
heron
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
Python
•
BSD 3-Clause "New" or "Revised" License
•1•8•0•0•Updated Aug 26, 2024Aug 26, 2024
colibri
Public
C++
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Dec 6, 2023Dec 6, 2023
kiwi
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•2•4•0•0•Updated Jan 25, 2023Jan 25, 2023
integralevaluator
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•0•2•0•0•Updated Jan 25, 2023Jan 25, 2023
conan-recipes
Public
Python
•
BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Nov 27, 2020Nov 27, 2020
cmake
Public
chemistry computational-chemistry quantum-chemistry
chemistry computational-chemistry quantum-chemistry
CMake
•
BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Apr 27, 2020Apr 27, 2020

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25 repositories

qcmaquis

nevpt2

parrot

chemoton

kinetx

art

swoose

puffin

readuct

xtb_wrapper

serenity_wrapper

sparrow

database

molassembler

utilities

core

autocas

development-utils

vizchemoton

heron

colibri

kiwi

integralevaluator

conan-recipes

cmake

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Repositories list

25 repositories