scine

All

23 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•33•15•0•Updated Nov 11, 2024Nov 11, 2024
heron
Public
chemistry computational-chemistry quantum-chemistry
Python
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BSD 3-Clause "New" or "Revised" License
•1•4•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•27•11•1•Updated Aug 26, 2024Aug 26, 2024
kinetx
Public
C++
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BSD 3-Clause "New" or "Revised" License
•0•1•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•0•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
•5•43•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•9•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•12•0•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++
•
BSD 3-Clause "New" or "Revised" License
•4•19•2•0•Updated Aug 26, 2024Aug 26, 2024
sparrow
Public
chemistry computational-chemistry quantum-chemistry
C++
•
BSD 3-Clause "New" or "Revised" License
•15•79•10•0•Updated Aug 26, 2024Aug 26, 2024
serenity_wrapper
Public
chemistry computational-chemistry quantum-chemistry
C++
•
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++
•
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•33•4•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++
•
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•5•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