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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

Repositories

Showing 9 of 9 repositories
  • pyblock Public Forked from jsspencer/pyblock

    python module for performing blocking analysis on data containing serial correlations

    ccp9-community/pyblock’s past year of commit activity
    Python 0 12 0 0 Updated Jan 24, 2017
  • QUIP Public Forked from libAtoms/QUIP

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

    ccp9-community/QUIP’s past year of commit activity
    Fortran 1 122 0 0 Updated Jul 27, 2014
  • 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]).

    ccp9-community/magres-format’s past year of commit activity
    Python 0 3 0 0 Updated Jul 27, 2014
  • castepy Public Forked from tfgg/castepy

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

    ccp9-community/castepy’s past year of commit activity
    Python 0 6 0 0 Updated Jul 27, 2014
  • pw-sgwpy Public Forked from Montmorency/pw-sgwpy

    Quantum Espresso/SGW parsing/workflow/plotting scripts

    ccp9-community/pw-sgwpy’s past year of commit activity
    Python 0 1 0 0 Updated Apr 15, 2014
  • dftatom Public Forked from certik/dftatom

    Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations

    ccp9-community/dftatom’s past year of commit activity
    Fortran 0 MIT 23 0 0 Updated Mar 19, 2014
  • STools Public Forked from muhrin/STools

    Crystal structure toolkit

    ccp9-community/STools’s past year of commit activity
    C++ 0 GPL-2.0 1 0 0 Updated Feb 28, 2014
  • SSLib Public Forked from muhrin/SPL

    Structure Searching Library

    ccp9-community/SSLib’s past year of commit activity
    C++ 0 GPL-2.0 2 0 0 Updated Dec 24, 2012
  • StructurePipe Public Forked from muhrin/StructurePipe

    High throughput (crystal) structure processing code

    ccp9-community/StructurePipe’s past year of commit activity
    C 0 GPL-2.0 1 0 0 Updated Dec 24, 2012

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