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Showing results

Replicating the GT letterhead in LaTeX

TeX 11 6 Updated Apr 1, 2026

I can't believe it's NonAbelian!

Python 33 10 Updated May 26, 2026

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

Python 132 47 Updated Feb 11, 2026

Quantum chemistry program executor and IO standardizer (QCSchema).

Python 204 85 Updated May 25, 2026

A Reusable Library for Second-Order Trust Region Orbital Optimization

Fortran 21 5 Updated May 26, 2026

Molecular Orbital PACkage

Fortran 180 42 Updated May 3, 2026

PandaModels is the developing Julia package that contains supplementary data and codes to prepare pandapower networks in a compatible format for PowerModels.jl.

Julia 13 11 Updated Sep 21, 2025

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…

C++ 50 37 Updated Jun 12, 2026

Automated input file creation for quantum chemical studies of embedded proteins

Python 12 4 Updated Sep 18, 2025

TREX I/O library

C 69 23 Updated Jun 16, 2026
Python 3 2 Updated Oct 29, 2024

Open Orbital Optimizer

C++ 35 5 Updated May 21, 2026

Intermolecular many-body expansion with QCArchive integration

Python 9 2 Updated Jun 2, 2026

Reusable DFT Grids for the Masses

C++ 19 14 Updated Jun 11, 2026

Provides compile-time contraction pattern analysis to determine optimal tensor operation to perform.

C++ 71 14 Updated Jun 12, 2026

ASCII transliterations of Unicode text - GitHub mirror

Python 610 65 Updated Jan 5, 2026

Apptainer: Application containers for Linux

Go 1,877 181 Updated Jun 15, 2026

GitHub action to setup apptainer

TypeScript 17 7 Updated Jan 7, 2025

Fast continuum solvation based on domain decomposition

Fortran 30 9 Updated May 20, 2026

matplotlib: plotting with Python

Python 22,887 8,353 Updated Jun 16, 2026

Python module for VPT2 calculations using Psi4 and QCEngine.

Python 18 5 Updated May 16, 2026

A conda-smithy repository for libint.

Shell 3 5 Updated Apr 22, 2026

A distributed compute and database platform for quantum chemistry.

Python 161 55 Updated Jun 15, 2026

Library first implementation of the D3 dispersion correction

Fortran 84 36 Updated Jun 15, 2026

optking: A molecular geometry optimization program

Python 27 16 Updated Jun 1, 2026

A system-level, binary package and environment manager running on all major operating systems and platforms.

Python 7,443 2,182 Updated Jun 16, 2026

Seamlessly integrate pydantic models in your Sphinx documentation.

Python 181 30 Updated Jun 12, 2026

A collection of those pesky SDK folders: MacOSX10.1.5.sdk thru MacOSX11.3.sdk

2,666 650 Updated Nov 11, 2022

A C++ library for the efficient evaluation of integrals over effective core potentials.

C++ 28 19 Updated Jun 12, 2024
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