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trexio Public
Forked from TREX-CoE/trexioTREX I/O library
C BSD 3-Clause "New" or "Revised" License UpdatedJul 6, 2025 -
QCElemental Public
Forked from MolSSI/QCElementalPeriodic table, physical constants, and molecule parsing for quantum chemistry.
Python BSD 3-Clause "New" or "Revised" License UpdatedJun 26, 2025 -
QCEngine Public
Forked from MolSSI/QCEngineA wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.
Python BSD 3-Clause "New" or "Revised" License UpdatedJun 26, 2025 -
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
C++ GNU Lesser General Public License v3.0 UpdatedJun 24, 2025 -
psicode-hugo-website Public
Forked from psi4/psicode-hugo-websitesoon to be replacement for psicode.org
HTML UpdatedJun 19, 2025 -
adcc Public
Forked from adc-connect/adccadcc: Seamlessly connect your program to ADC
Python GNU General Public License v3.0 UpdatedJun 17, 2025 -
gau2grid-feedstock Public
Forked from conda-forge/gau2grid-feedstockA conda-smithy repository for gau2grid.
Batchfile BSD 3-Clause "New" or "Revised" License UpdatedJun 16, 2025 -
gau2grid Public
Forked from psi4/gau2gridA collocation grid code
Python BSD 3-Clause "New" or "Revised" License UpdatedJun 16, 2025 -
qcmanybody-feedstock Public
Forked from conda-forge/qcmanybody-feedstockA conda-smithy repository for qcmanybody.
BSD 3-Clause "New" or "Revised" License UpdatedJun 14, 2025 -
QCManyBody Public
Forked from MolSSI/QCManyBodyPython BSD 3-Clause "New" or "Revised" License UpdatedJun 14, 2025 -
pylibefp Public
python wrapper to I. Kaliman's libefp for effective fragment potentials
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OpenOrbitalOptimizer Public
Forked from susilehtola/OpenOrbitalOptimizerOpen Orbital Optimizer
C++ UpdatedMay 22, 2025 -
psi4-feedstock Public
Forked from conda-forge/psi4-feedstockA conda-smithy repository for psi4.
Shell BSD 3-Clause "New" or "Revised" License UpdatedMay 13, 2025 -
v2rdm_casscf Public
Forked from edeprince3/v2rdm_casscfA variational 2-RDM-driven CASSCF plugin to Psi4
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psi4_interaction_energy_cybershuttle Public
Forked from Awallace3/psi4_interaction_energy_cybershuttleThis demo demonstrates how to run psi4 calculations on interaction energy datasets to then construct AP-Net models through HPC resources. While the specific example creates a poorly performing mode…
HTML MIT License UpdatedMay 7, 2025 -
libint-feedstock Public
Forked from conda-forge/libint-feedstockA conda-smithy repository for libint.
Shell BSD 3-Clause "New" or "Revised" License UpdatedMay 5, 2025 -
qcengine-feedstock Public
Forked from conda-forge/qcengine-feedstockA conda-smithy repository for qcengine.
BSD 3-Clause "New" or "Revised" License UpdatedMay 3, 2025 -
torsiondrive Public
Forked from lpwgroup/torsiondriveDihedral scanner with wavefront propagation
Python Other UpdatedMay 2, 2025 -
geometric-feedstock Public
Forked from conda-forge/geometric-feedstockA conda-smithy repository for geometric.
BSD 3-Clause "New" or "Revised" License UpdatedApr 28, 2025 -
torsiondrive-feedstock Public
Forked from conda-forge/torsiondrive-feedstockA conda-smithy repository for torsiondrive.
BSD 3-Clause "New" or "Revised" License UpdatedApr 28, 2025 -
qcelemental-feedstock Public
Forked from conda-forge/qcelemental-feedstockA conda-smithy repository for qcelemental.
BSD 3-Clause "New" or "Revised" License UpdatedApr 24, 2025 -
geomeTRIC Public
Forked from leeping/geomeTRICGeometry optimization code that includes the TRIC coordinate system
Python Other UpdatedApr 23, 2025 -
forte Public
Forked from evangelistalab/forteC++ GNU General Public License v3.0 UpdatedApr 22, 2025 -
openorbitaloptimizer-feedstock Public
Forked from conda-forge/openorbitaloptimizer-feedstockA conda-smithy repository for openorbitaloptimizer.
Shell BSD 3-Clause "New" or "Revised" License UpdatedApr 20, 2025 -
dftd4 Public
Forked from dftd4/dftd4A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Fortran GNU General Public License v3.0 UpdatedApr 19, 2025 -
conda-forge-pinning-feedstock Public
Forked from conda-forge/conda-forge-pinning-feedstockA conda-smithy repository for conda-forge-pinning.
Python BSD 3-Clause "New" or "Revised" License UpdatedApr 19, 2025 -
gdma-feedstock Public
Forked from conda-forge/gdma-feedstockA conda-smithy repository for gdma.
Batchfile BSD 3-Clause "New" or "Revised" License UpdatedApr 18, 2025 -
pcmsolver-split-feedstock Public
Forked from conda-forge/pcmsolver-split-feedstockA conda-smithy repository for pcmsolver-split.
Shell BSD 3-Clause "New" or "Revised" License UpdatedApr 18, 2025 -
dkh-feedstock Public
Forked from conda-forge/dkh-feedstockA conda-smithy repository for dkh.
Batchfile BSD 3-Clause "New" or "Revised" License UpdatedApr 18, 2025 -
staged-recipes Public
Forked from conda-forge/staged-recipesA place to submit conda recipes before they become fully fledged conda-forge feedstocks
Python UpdatedApr 17, 2025
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