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@ccp9-community Electronic structure picks

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    9 repositories

    • pyblock

      Public
      python module for performing blocking analysis on data containing serial correlations
      Python
      •
      Other
      •11•0•0•0•Updated Jan 24, 2017Jan 24, 2017

    • QUIP

      Public
      libAtoms/QUIP molecular dynamics framework: http://www.libatoms.org
      Fortran
      •122•1•0•0•Updated Jul 27, 2014Jul 27, 2014

    • magres-format

      Public
      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
      •3•0•0•0•Updated Jul 27, 2014Jul 27, 2014

    • castepy

      Public
      Python routines to generate CASTEP input files and process output. Maintained by Tim Green ([email protected]).
      Python
      •6•0•0•0•Updated Jul 27, 2014Jul 27, 2014

    • pw-sgwpy

      Public
      Quantum Espresso/SGW parsing/workflow/plotting scripts
      Python
      •1•0•0•0•Updated Apr 15, 2014Apr 15, 2014

    • dftatom

      Public
      Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations
      Fortran
      •
      MIT License
      •22•0•0•0•Updated Mar 19, 2014Mar 19, 2014

    • STools

      Public
      Crystal structure toolkit
      C++
      •
      GNU General Public License v2.0
      •1•0•0•0•Updated Feb 28, 2014Feb 28, 2014

    • SSLib

      Public
      Structure Searching Library
      C++
      •
      GNU General Public License v2.0
      •2•0•0•0•Updated Dec 24, 2012Dec 24, 2012

    • StructurePipe

      Public
      High throughput (crystal) structure processing code
      C
      •
      GNU General Public License v2.0
      •1•0•0•0•Updated Dec 24, 2012Dec 24, 2012