scine

All

24 repositories

qcmaquis
Public
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
chemistry computational-chemistry quantum-chemistry quantum-chemistry-methods
C++
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BSD 3-Clause "New" or "Revised" License
•15•35•15•0•Updated Mar 27, 2025Mar 27, 2025
vizchemoton
Public
Visualization of the reaction networks from Chemoton, including networks, energies, molecular models and profiles, based in Bokeh
HTML
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BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Feb 4, 2025Feb 4, 2025
heron
Public
chemistry computational-chemistry quantum-chemistry
Python
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BSD 3-Clause "New" or "Revised" License
•1•6•0•0•Updated Aug 26, 2024Aug 26, 2024
autocas
Public
chemistry computational-chemistry quantum-chemistry
Python
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BSD 3-Clause "New" or "Revised" License
•2•28•11•1•Updated Aug 26, 2024Aug 26, 2024
kinetx
Public
C++
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BSD 3-Clause "New" or "Revised" License
•0•3•1•0•Updated Aug 26, 2024Aug 26, 2024
art
Public
chemistry computational-chemistry quantum-chemistry
Python
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BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Aug 26, 2024Aug 26, 2024
chemoton
Public
chemistry computational-chemistry quantum-chemistry
Python
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BSD 3-Clause "New" or "Revised" License
•6•46•0•0•Updated Aug 26, 2024Aug 26, 2024
puffin
Public
chemistry computational-chemistry quantum-chemistry
Python
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BSD 3-Clause "New" or "Revised" License
•0•11•1•0•Updated Aug 26, 2024Aug 26, 2024
swoose
Public
chemistry computational-chemistry quantum-chemistry
C++
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BSD 3-Clause "New" or "Revised" License
•1•13•1•0•Updated Aug 26, 2024Aug 26, 2024
database
Public
chemistry computational-chemistry quantum-chemistry
C++
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BSD 3-Clause "New" or "Revised" License
•0•2•2•0•Updated Aug 26, 2024Aug 26, 2024
readuct
Public
chemistry computational-chemistry quantum-chemistry
C++
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BSD 3-Clause "New" or "Revised" License
•4•21•4•0•Updated Aug 26, 2024Aug 26, 2024
sparrow
Public
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•15•84•11•0•Updated Aug 26, 2024Aug 26, 2024
serenity_wrapper
Public
chemistry computational-chemistry quantum-chemistry
C++
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BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Aug 26, 2024Aug 26, 2024
xtb_wrapper
Public
chemistry computational-chemistry quantum-chemistry
C++
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BSD 3-Clause "New" or "Revised" License
•2•3•3•0•Updated Aug 26, 2024Aug 26, 2024
molassembler
Public
Chemoinformatics toolkit with support for inorganic molecules
chemistry graph-algorithms molecule data-structures chemoinformatics molecule-builder conformer-generator stereochemistry
C++
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BSD 3-Clause "New" or "Revised" License
•7•35•5•0•Updated Aug 26, 2024Aug 26, 2024
utilities
Public
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•5•6•3•0•Updated Aug 26, 2024Aug 26, 2024
core
Public
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•3•4•1•0•Updated Aug 26, 2024Aug 26, 2024
development-utils
Public
chemistry computational-chemistry quantum-chemistry
CMake
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BSD 3-Clause "New" or "Revised" License
•1•0•3•0•Updated Aug 26, 2024Aug 26, 2024
colibri
Public
C++
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BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Dec 6, 2023Dec 6, 2023
kiwi
Public
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•1•3•0•0•Updated Jan 25, 2023Jan 25, 2023
integralevaluator
Public
chemistry computational-chemistry quantum-chemistry
C++
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BSD 3-Clause "New" or "Revised" License
•0•2•0•0•Updated Jan 25, 2023Jan 25, 2023
nevpt2
Public
QD-NEVPT2 program originally by Angeli, Cimiraglia and Malrieu with QCMaquis DMRG, Cholesky decomposition of integrals and OpenMOLCAS interface support. To be installed and run from OpenMolcas.
chemistry computational-chemistry quantum-chemistry quantum-chemistry-methods
Fortran
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GNU Lesser General Public License v2.1
•3•6•2•0•Updated Feb 26, 2021Feb 26, 2021
conan-recipes
Public
Python
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BSD 3-Clause "New" or "Revised" License
•0•0•0•0•Updated Nov 27, 2020Nov 27, 2020
cmake
Public
chemistry computational-chemistry quantum-chemistry
CMake
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BSD 3-Clause "New" or "Revised" License
•0•1•0•0•Updated Apr 27, 2020Apr 27, 2020