-
adcc Public
Forked from adc-connect/adccadcc: Seamlessly connect your program to ADC
Python GNU General Public License v3.0 UpdatedJun 5, 2025 -
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
C++ GNU Lesser General Public License v3.0 UpdatedJun 4, 2025 -
OpenOrbitalOptimizer Public
Forked from susilehtola/OpenOrbitalOptimizerOpen Orbital Optimizer
C++ UpdatedMay 22, 2025 -
QCElemental Public
Forked from MolSSI/QCElementalPeriodic table, physical constants, and molecule parsing for quantum chemistry.
Python BSD 3-Clause "New" or "Revised" License UpdatedMay 19, 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
-
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 -
gau2grid-feedstock Public
Forked from conda-forge/gau2grid-feedstockA conda-smithy repository for gau2grid.
Batchfile BSD 3-Clause "New" or "Revised" License UpdatedMay 6, 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 Public
Forked from MolSSI/QCEngineA wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.
Python 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-feedstockAB49A 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 -
project-showcase Public
Forked from gt-sse-center/project-showcasehttps://gt-sse-center.github.io/project-showcase
CSS MIT License UpdatedApr 14, 2025 -
-
grid2op Public
Forked from Grid2op/grid2opGrid2Op a testbed platform to model sequential decision making in power systems.
Python Mozilla Public License 2.0 UpdatedApr 2, 2025 -
GauXC Public
Forked from wavefunction91/GauXCGauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…
C++ Other UpdatedMar 31, 2025 -
IntegratorXX Public
Forked from wavefunction91/IntegratorXXReusable DFT Grids for the Masses
C++ BSD 3-Clause "New" or "Revised" License UpdatedMar 29, 2025 -
RepoAuditor Public
Forked from gt-sse-center/RepoAuditorAudits repositories for best practices.
Python MIT License UpdatedMar 5, 2025
{{ message }}