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  1. CrystaLattE CrystaLattE Public

    Set of scripts to automate the calculation of crystal lattice energies.

    Python 11 10

  2. Public

    My personal web page


  3. NameDaTaken NameDaTaken Public

    Auto-rename media according to their creation date and time à la Dropbox


  4. libefp libefp Public

    Forked from ilyak/libefp

    Parallel implementation of the Effective Fragment Potential Method


  5. psi4/psi4 psi4/psi4 Public

    Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

    C++ 932 434

  6. Smiles4Psi Smiles4Psi Public

    Automated conformational search with a genetic algorithm interfaced with a Psi4-input generator for conformers that requires only SMILES as input

    Python 1 2