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  1. xopt Public

    eXternal OPTimizer for quantum chemistry

    Fortran 8 3

  2. psi4 Public

    Forked from psi4/psi4

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


  3. cm5charges Public

    computes CM5 charges from ORCA output

    Fortran 1 1

  4. struca Public

    geometric structure analysis

    Fortran 3

  5. fragmol Public

    automatic fragmentation of molecules

    Python 1

  6. geotrafo Public

    geometric transformations of molecular structures


120 contributions in the last year

May Jun Jul Aug Sep Oct Nov Dec Jan Feb Mar Apr May Mon Wed Fri
Activity overview
Contributed to psi4/psi4, qrefine/qrefine, hokru/BrnoFF and 4 other repositories

Contribution activity

May 2022

Reviewed 3 pull requests in 1 repository

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