13 | | * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/pypowder.for pypowder.for]: The Fortran interface to the GSAS library |
14 | | * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/testGSASIIspc.py tests/testGSASIIspc.py]: Unit tests for GSASIIspc.py |
15 | | * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/SGdat.py tests/SGdat.py] and [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/sgtbxdat.py tests/sgtbxdat.py]: input required in the unit tests (created using [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/genselftest.py tests/genselftest.py] and [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/tests/gensgtbx.py tests/gensgtbx.py]. |
16 | | In addition, a small number of files from the GSAS library are used. These can be provided on request. |
| 13 | * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/pyspg.for pyspg.for]: The Fortran interface code to the GSAS library |
| 14 | * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/spsubs/ spsubs/]: space group subroutines from GSAS needed by pyspg.for |
| 15 | * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/ testinp/]: files used for running unit tests on GSASIIspc.py ([https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/sgtbxtestinp.py sgtbxtestinp.py] and [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/spctestinp.py spctestinp.py]). The contents of these files are created using [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/gensgtbx.py gensgtbx.py] and [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/testinp/genselftest.py genselftest.py]. |
| 16 | * [https://subversion.xor.aps.anl.gov/pyGSAS/trunk/Makefile Makefile]: an input file used in GNU make to compile and link pyspg.for. Editing is required to select the platform to use. |
| 17 | |
| 18 | === Unit Tests === |
| 19 | |
| 20 | Unit tests are provided that check that the output from SpcGroup and SpaceGroup are identical across platforms for all 230 space groups and |
| 21 | |
| 22 | === Compiling and linking pyspg.for === |