Skip to content
@theochem

Theochem

QC-Devs: A community devoted to developing sustainable software for quantum chemistry, physics, and the computational sciences.

Pinned Loading

  1. iodata iodata Public

    Python library for reading, writing, and converting computational chemistry file formats and generating input files.

    Python 157 53

  2. chemtools chemtools Public

    A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

    Python 53 24

  3. procrustes procrustes Public

    Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

    Python 128 25

  4. Selector Selector Public

    Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.

    Jupyter Notebook 29 22

  5. grid grid Public

    Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

    Python 86 28

  6. horton3 horton3 Public

    HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable fe…

    Jupyter Notebook 5 3

Repositories

Showing 10 of 39 repositories
  • ModelHamiltonian Public

    Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

    theochem/ModelHamiltonian’s past year of commit activity
    Python 53 LGPL-3.0 25 4 (1 issue needs help) 0 Updated Jan 27, 2026
  • .github Public

    Guidelines for various activities and initiative with QC-Devs

    theochem/.github’s past year of commit activity
    9 CC-BY-SA-4.0 0 2 2 Updated Jan 27, 2026
  • denspart Public

    Atoms-in-molecules density partitioning schemes based on stockholder recipe

    theochem/denspart’s past year of commit activity
    Python 23 GPL-3.0 12 5 2 Updated Jan 26, 2026
  • tinydft Public

    A minimalistic atomic Density Functional Theory (DFT) code

    theochem/tinydft’s past year of commit activity
    Python 145 GPL-3.0 29 0 1 Updated Jan 26, 2026
  • iodata Public

    Python library for reading, writing, and converting computational chemistry file formats and generating input files.

    theochem/iodata’s past year of commit activity
    Python 157 LGPL-3.0 53 33 (1 issue needs help) 4 Updated Jan 23, 2026
  • gbasis Public

    Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

    theochem/gbasis’s past year of commit activity
    Jupyter Notebook 78 LGPL-3.0 35 16 (1 issue needs help) 14 Updated Jan 21, 2026
  • cuGBasis Public

    High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

    theochem/cuGBasis’s past year of commit activity
    Cuda 12 LGPL-3.0 4 5 0 Updated Jan 13, 2026
  • PyCI Public

    A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

    theochem/PyCI’s past year of commit activity
    C++ 23 GPL-3.0 14 17 (1 issue needs help) 14 Updated Jan 5, 2026
  • procrustes Public

    Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

    theochem/procrustes’s past year of commit activity
    Python 128 GPL-3.0 25 15 (2 issues need help) 5 Updated Jan 1, 2026
  • grid Public

    Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

    theochem/grid’s past year of commit activity
    Python 86 LGPL-3.0 28 23 (1 issue needs help) 11 Updated Dec 14, 2025
View all repositories