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Achievement: Pair ExtraordinaireAchievement: StarstruckAchievement: QuickdrawAchievement: YOLOAchievement: Arctic Code Vault ContributorAchievement: Pull Sharkx2
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  1. theochem/chemtools theochem/chemtools Public

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

    Python 48 22

  2. theochem/procrustes theochem/procrustes Public

    Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

    Python 106 20

  3. theochem/AtomDB theochem/AtomDB Public

    An Extended Periodic Table of Neutral and Charged Atomic Species

    Python 14 12

  4. theochem/matrix-permanent theochem/matrix-permanent Public

    Evaluates the permanent of a (possibly rectangular) matrix

    C++ 4 2

  5. theochem/PyCI theochem/PyCI Public

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

    C++ 13 9