Skip to content
@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 43

  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 104 20

  4. Selector Selector Public

    Methods for selecting diverse (molecular) database.

    Jupyter Notebook 21 19

  5. grid grid Public

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

    Python 37 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
  • AtomDB Public

    An Extended Periodic Table of Neutral and Charged Atomic Species

    Python 14 GPL-3.0 10 18 (1 issue needs help) 4 Updated May 1, 2024
  • gbasis Public

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

    Jupyter Notebook 33 LGPL-3.0 23 19 10 Updated May 1, 2024
  • ModelHamiltonian Public

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

    Python 21 LGPL-3.0 14 3 3 Updated May 1, 2024
  • PyCI Public

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

    C++ 12 GPL-3.0 8 17 5 Updated May 1, 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 1, 2024
  • AtomDBdata Public

    Data for AtomDB

    2 GPL-3.0 2 0 0 Updated Apr 30, 2024
  • tinydft Public

    A minimalistic atomic Density Functional Theory (DFT) code

    Python 112 GPL-3.0 21 1 1 Updated Apr 29, 2024
  • matrix-permanent Public

    Evaluates the permanent of a (possibly rectangular) matrix

    C++ 4 GPL-3.0 2 3 1 Updated Apr 29, 2024
  • grid Public

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

    Python 37 LGPL-3.0 16 14 (1 issue needs help) 8 Updated Apr 29, 2024
  • denspart Public

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

    Python 16 GPL-3.0 10 5 1 Updated Apr 29, 2024
View all repositories