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27 followers · 9 following
  • Max Planck Institute for Solid State Research

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Achievements

Achievement: QuickdrawAchievement: YOLOAchievement: Pull Sharkx2Achievement: Arctic Code Vault ContributorAchievement: Starstruck
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Pinned

  1. chemcoord chemcoord Public

    A python module for manipulating cartesian and internal coordinates.

    Python 70 18

  2. ghb24/NECI_STABLE ghb24/NECI_STABLE Public

    Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

    Fortran 41 18

  3. chemopt chemopt Public

    Optimise molecules using Zmatrices and symbolic algebra to reduce degrees of freedom.

    Python 4 3

  4. gridparser gridparser Public

    Parsing molcas grid files

    Python

  5. python-git-version python-git-version Public

    Forked from aebrahim/python-git-version

    Generate pep440 compliant version strings from git for python projects

    Python

  6. pandas pandas Public

    Forked from pandas-dev/pandas

    Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more

    Python