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@theochem

Theochem

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

Pinned

  1. iodata iodata Public

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

    Python 125 46

  2. chemtools chemtools Public

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

    Python 48 21

  3. procrustes procrustes Public

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

    Python 109 20

  4. Selector Selector Public

    Python library of algorithms for selecting diverse subsets of data for machine-learning.

    Jupyter Notebook 22 20

  5. grid grid Public

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

    Python 43 17

  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 4 2

Repositories

Showing 10 of 37 repositories
  • denspart Public

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

    theochem/denspart’s past year of commit activity
    Python 18 GPL-3.0 12 5 0 Updated Aug 23, 2024
  • tinydft Public

    A minimalistic atomic Density Functional Theory (DFT) code

    theochem/tinydft’s past year of commit activity
    Python 115 GPL-3.0 22 1 0 Updated Aug 23, 2024
  • PyCI Public

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

    theochem/PyCI’s past year of commit activity
    C++ 13 GPL-3.0 9 21 7 Updated Aug 22, 2024
  • Selector Public

    Python library of algorithms for selecting diverse subsets of data for machine-learning.

    theochem/Selector’s past year of commit activity
    Jupyter Notebook 22 GPL-3.0 20 11 (5 issues need help) 5 Updated Aug 22, 2024
  • 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 35 LGPL-3.0 21 13 9 Updated Aug 20, 2024
  • AtomDBdata Public

    Data for AtomDB

    theochem/AtomDBdata’s past year of commit activity
    2 GPL-3.0 2 2 0 Updated Aug 20, 2024
  • 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 3 LGPL-3.0 2 0 0 Updated Aug 19, 2024
  • 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 26 LGPL-3.0 16 3 3 Updated Aug 15, 2024
  • AtomDB Public

    An Extended Periodic Table of Neutral and Charged Atomic Species

    theochem/AtomDB’s past year of commit activity
    Python 15 GPL-3.0 13 12 (4 issues need help) 2 Updated Aug 11, 2024
  • horton Public

    HORTON: Helpful Open-source Research TOol for N-fermion systems

    theochem/horton’s past year of commit activity
    Python 92 GPL-3.0 40 32 5 Updated Aug 2, 2024
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