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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 118 44

  2. chemtools chemtools Public

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

    Python 47 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 105 20

  4. Selector Selector Public

    Methods for selecting diverse (molecular) database.

    Jupyter Notebook 22 19

  5. grid grid Public

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

    Python 41 16

  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
  • PyCI Public

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

    C++ 13 GPL-3.0 9 19 6 Updated May 23, 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

    Jupyter Notebook 4 GPL-3.0 2 2 0 Updated May 22, 2024
  • ModelHamiltonian Public

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

    Python 22 LGPL-3.0 15 3 4 Updated May 22, 2024
  • iodata Public

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

    Python 118 LGPL-3.0 44 34 (1 issue needs help) 6 Updated May 22, 2024
  • denspart Public

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

    Python 16 GPL-3.0 10 5 1 Updated May 20, 2024
  • AtomDB Public

    An Extended Periodic Table of Neutral and Charged Atomic Species

    Python 14 GPL-3.0 12 14 (3 issues need help) 1 Updated May 15, 2024
  • AtomDBdata Public

    Data for AtomDB

    2 GPL-3.0 2 2 1 Updated May 14, 2024
  • cuGBasis Public

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

    Cuda 1 LGPL-3.0 1 0 0 Updated May 14, 2024
  • grid Public

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

    Python 41 LGPL-3.0 16 14 (1 issue needs help) 7 Updated May 13, 2024
  • gbasis Public

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

    Jupyter Notebook 34 LGPL-3.0 22 17 9 Updated May 11, 2024
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