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@theochem

Theochem

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

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  1. iodata iodata Public

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

    Python 134 46

  2. chemtools chemtools Public

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

    Python 50 22

  3. procrustes procrustes Public

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

    Python 115 21

  4. Selector Selector Public

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

    Jupyter Notebook 22 22

  5. grid grid Public

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

    Python 46 19

  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 3

Repositories

Showing 10 of 37 repositories
  • PyCI Public

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

    theochem/PyCI’s past year of commit activity
    C++ 18 GPL-3.0 9 15 12 Updated Dec 13, 2024
  • AtomDB Public

    An Extended Periodic Table of Neutral and Charged Atomic Species

    theochem/AtomDB’s past year of commit activity
    Jupyter Notebook 18 GPL-3.0 14 15 (5 issues need help) 4 Updated Dec 11, 2024
  • denspart Public

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

    theochem/denspart’s past year of commit activity
    Python 21 GPL-3.0 11 5 1 Updated Dec 9, 2024
  • tinydft Public

    A minimalistic atomic Density Functional Theory (DFT) code

    theochem/tinydft’s past year of commit activity
    Python 120 GPL-3.0 26 1 1 Updated Dec 9, 2024
  • matrix-permanent Public

    Evaluates the permanent of a (possibly rectangular) matrix

    theochem/matrix-permanent’s past year of commit activity
    C++ 5 GPL-3.0 2 3 0 Updated Nov 24, 2024
  • BFit Public

    Fit a convex sum of positive basis functions to any probability distribution

    theochem/BFit’s past year of commit activity
    Python 6 GPL-3.0 4 1 3 Updated Nov 6, 2024
  • grid Public

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

    theochem/grid’s past year of commit activity
    Python 46 LGPL-3.0 19 15 (1 issue needs help) 6 Updated Nov 1, 2024
  • 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 features for quantum chemistry, thereby extending the functionality that was previously available in HORTON 2.x

    theochem/horton3’s past year of commit activity
    Jupyter Notebook 4 GPL-3.0 3 2 0 Updated Oct 29, 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 29 LGPL-3.0 17 2 1 Updated Oct 28, 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 6 LGPL-3.0 3 5 0 Updated Oct 25, 2024
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