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msg-byu / symlib

Spacegroup finder. Includes symmetry-related routines for cluster expansion and other codes that rely on symmetries of lattices and crystals.
MIT License
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Fortpy comparison error? #3

Closed wsmorgan closed 9 years ago

wsmorgan commented 9 years ago

ERROR: [autovar] could not parse value '-61.2238249-101.4675892' of type 'float'. Error produced from cross_product tests in vector_matrix_utilities.f90

rosenbrockc commented 9 years ago

It looks like there is a missing space between the two floats. Are you using the standard float.xml template?

wsmorgan commented 9 years ago

Yes

wsmorgan commented 9 years ago

This issue no longer occurs in the cross product, it would appear that the new fortpy.f90 fixed the issue. However, on a similar note in vector_matrix_utilities.f90 the volume test fails half the time with the following error: BLOCK: index 0 0.00% (0.00% RAW) ITEM autovar - MISMATCH (616.309005878 vs. 616.309005878)

The template being used looks like this: <?xml version="1.0" encoding="UTF-8"?> <fortpy mode="template" versions="1"> <comments versions="1">#</comments> <body stop="EOF" versions="1"> <line id="autovar" type="float" values="*" versions="1" /> </body> <comparisons version="1" > <compare id="autovar" operator="finite" tolerance="2E-11"/> </comparisons> </fortpy>

rosenbrockc commented 9 years ago

Fortpy was not printing out more than 9 digits in the comparison report; since the values differed in the 11th decimal, the round-off shows them as equivalent. From revision 1.6.0 onwards, we print with .12f to make sure they all show up.