Changes between Version 2 and Version 3 of SpaceGroupInterpreter


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Timestamp:
Feb 19, 2010 2:40:31 PM (13 years ago)
Author:
toby
Comment:

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  • SpaceGroupInterpreter

    v2 v3  
    1 GSAS-II incorporates the unique space group interpretation code developed for GSAS by Alan Larson as a set of Python modules that wrap the GSAS Fortran code. These codes interpret the supplied space group name, rather than looking it up from tables, so it is capable of generation of operators for a very large number of non-standard space group settings.
     1GSAS-II incorporates the unique space group interpretation code developed for GSAS by Alan Larson as a set of Python modules that wrap the GSAS Fortran code. These codes interpret the supplied space group name, rather than looking it up from tables, so it is capable of generation of operators for a very large number of non-standard space group settings. The f2py tool supplied in !SciPy integrates the Fortran code into Python quite nicely.
    22
    33The symmetry code includes:   
     
    1414 * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/testGSASIIspc.py tests/testGSASIIspc.py]: Unit tests for GSASIIspc.py
    1515 * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/SGdat.py SGdat.py] and [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/sgtbxdat.py sgtbxdat.py]: input required in the unit tests (created using [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/genselftest.py genselftest.py] and [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/gensgtbx.py gensgtbx.py].
     16In addition, a small number of files from the GSAS library are used. These can be provided on request.