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Electronic structure picks

List of code repos for electronic structure calculations (cf. CCP9, Psi-K). Any quality goes, just fork it in. All welcome, email me to join

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  1. QUIP QUIP Public

    Forked from libAtoms/QUIP

    libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org

    Fortran 1

  2. castepy castepy Public

    Forked from tfgg/castepy

    Python routines to generate CASTEP input files and process output. Maintained by Tim Green ([email protected]).

    Python

  3. magres-format magres-format Public

    Forked from tfgg/magres-format

    Code for parsing CCP-NC ab-initio magnetic resonance file format and processing ab-initio magnetic resonance parameters. Maintained by Tim Green ([email protected]).

    Python

  4. STools STools Public

    Forked from muhrin/STools

    Crystal structure toolkit

    C++

  5. SSLib SSLib Public

    Forked from muhrin/SPL

    Structure Searching Library

    C++

  6. StructurePipe StructurePipe Public

    Forked from muhrin/StructurePipe

    High throughput (crystal) structure processing code

    C

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