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  1. ProgrammingProjects ProgrammingProjects Public

    C++ Programming Tutorial in Chemistry

    425 132

  2. pycc pycc Public

    PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.

    Python 43 15

  3. lml lml Public

    Learning Machine Learning

    Jupyter Notebook 15 10

  4. MLQM MLQM Public

    Machine-learning quantum mechanics

    Python 10 4

  5. ccsd_lpno ccsd_lpno Public

    Repo for Psi4Numpy CCSD-LPNO Response property script

    Jupyter Notebook 5 1

  6. ugacc ugacc Public

    PSI4 plugin for testing simple CC codes based on unitary-group formulation.

    C++ 2 2

Repositories

Showing 10 of 23 repositories
  • SoAPy Public

    Package for simulating ROA and VCD spectra from explicit solvation protocols with geometries obtained from molecular dynamics trajectories. SOlvation Algorithm in Python (SoAPy).

    CrawfordGroup/SoAPy’s past year of commit activity
    Arc 0 BSD-3-Clause 3 0 0 Updated Oct 15, 2024
  • pycc Public

    PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.

    CrawfordGroup/pycc’s past year of commit activity
    Python 43 BSD-3-Clause 15 7 8 Updated Jun 20, 2024
  • MagPy Public
    CrawfordGroup/MagPy’s past year of commit activity
    Python 1 LGPL-3.0 2 0 0 Updated Jun 18, 2024
  • lml Public

    Learning Machine Learning

    CrawfordGroup/lml’s past year of commit activity
    Jupyter Notebook 15 10 1 0 Updated Aug 24, 2023
  • Conformer_Generators Public

    Bash scripts for generating conformations including through MD trajectories and OpenBabel.

    CrawfordGroup/Conformer_Generators’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Apr 17, 2023
  • ugacc Public

    PSI4 plugin for testing simple CC codes based on unitary-group formulation.

    CrawfordGroup/ugacc’s past year of commit activity
    C++ 2 LGPL-3.0 2 0 0 Updated Mar 30, 2023
  • ProgrammingProjects Public

    C++ Programming Tutorial in Chemistry

    CrawfordGroup/ProgrammingProjects’s past year of commit activity
    425 132 4 3 Updated Dec 30, 2022
  • mqm2022 Public

    Molecular Quantum Mechanics 2022 Website

    CrawfordGroup/mqm2022’s past year of commit activity
    HTML 1 BSD-3-Clause 0 0 0 Updated Jul 22, 2022
  • eventre-hugo Public

    Eventre-hugo website theme

    CrawfordGroup/eventre-hugo’s past year of commit activity
    SCSS 0 0 1 0 Updated Jan 3, 2022
  • efpGamessPsi4 Public
    CrawfordGroup/efpGamessPsi4’s past year of commit activity
    Jupyter Notebook 1 MPL-2.0 1 0 0 Updated Sep 28, 2021
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