Stars
PandaModels is the developing Julia package that contains supplementary data and codes to prepare pandapower networks in a compatible format for PowerModels.jl.
GauXC 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…
Automated input file creation for quantum chemical studies of embedded proteins
Intermolecular many-body expansion with QCArchive integration
Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.
ASCII transliterations of Unicode text - GitHub mirror
Fast continuum solvation based on domain decomposition
Python module for VPT2 calculations using Psi4 and QCEngine.
A distributed compute and database platform for quantum chemistry.
Library first implementation of the D3 dispersion correction
optking: A molecular geometry optimization program
A system-level, binary package and environment manager running on all major operating systems and platforms.
Seamlessly integrate pydantic models in your Sphinx documentation.
A collection of those pesky SDK folders: MacOSX10.1.5.sdk thru MacOSX11.3.sdk
A C++ library for the efficient evaluation of integrals over effective core potentials.
Psi4 user website psicode.org (was https://admiring-tesla-08529a.netlify.com/)
Sample configuration files for using oneAPI in CI systems
Set up your GitHub Actions workflow with conda via miniconda