Changes between Version 9 and Version 10 of LatticeComputations
- Timestamp:
- Sep 6, 2012 4:00:11 PM (11 years ago)
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LatticeComputations
v9 v10 3 3 GSAS-II provides a number of routines for computation of tensors related to the direct and reciprocal unit cell. Also included are two reflection generation routines. 4 4 These routines require the !NumPy package, but are otherwise pure python code. 5 This code is contained in file [https://subversion.x or.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py], which can be used as an independent module, or can also be used with6 the [https://subversion.x or.aps.anl.gov/pyGSAS/trunk/GSASIIspc.py GSASIIspc.py] space group module.5 This code is contained in file [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py], which can be used as an independent module, or can also be used with 6 the [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIspc.py GSASIIspc.py] space group module. 7 7 8 8 For these routines, a variety of transformation routines are provided to convert between the unit cell constants and many other commonly used values. … … 67 67 The files used in this module are: 68 68 69 * [https://subversion.x or.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py]: The lattice routines70 * [https://subversion.x or.aps.anl.gov/pyGSAS/trunk/testinp/ testinp/]: contains a file used for running some of the [#unittests unit tests] on GSASIIlattice.py ([https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/sgtbxlattinp.py sgtbxlattinp.py]). The contents of this file is created using [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/genhkltest.py genhkltest.py].69 * [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py]: The lattice routines 70 * [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/ testinp/]: contains a file used for running some of the [#unittests unit tests] on GSASIIlattice.py ([https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/sgtbxlattinp.py sgtbxlattinp.py]). The contents of this file is created using [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/genhkltest.py genhkltest.py]. 71 71 72 72 === Unit Tests === #unittests … … 74 74 Unit tests are provided that check that the results from all major routines are identical across platforms and match those computed independently (using cctbx). 75 75 76 The unit tests can be run by simply invoking the [https://subversion.x or.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py] file directly ({{{python GSASIIlattice.py}}}). Alternately the77 python package {{{nosetests}}} which will run file [https://subversion.x or.aps.anl.gov/pyGSAS/trunk/unit_tests.py unit_tests.py] will test all defined unit tests in GSAS-II. Note that unit tests require as input files78 [https://subversion.x or.aps.anl.gov/pyGSAS/trunk/testinp/sgtbxlattinp.py sgtbxlattinp.py] in directory79 [https://subversion.x or.aps.anl.gov/pyGSAS/trunk/testinp/ testinp/].76 The unit tests can be run by simply invoking the [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIlattice.py GSASIIlattice.py] file directly ({{{python GSASIIlattice.py}}}). Alternately the 77 python package {{{nosetests}}} which will run file [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/unit_tests.py unit_tests.py] will test all defined unit tests in GSAS-II. Note that unit tests require as input files 78 [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/sgtbxlattinp.py sgtbxlattinp.py] in directory 79 [https://subversion.xray.aps.anl.gov/pyGSAS/trunk/testinp/ testinp/].