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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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symmetry.f90 unit test errors #1

Closed wsmorgan closed 9 years ago

wsmorgan commented 9 years ago

In the symmetry.xml file there are a number of tests with purpose: testingf?_dp8vsdp4?. This is because when fortpy performs the unit test it finds answers to a higher precision, 8, than the 4 that were saved to file for comparison. pysave_real was used to save the output in both cases. Any ideas how to fix this.

rosenbrockc commented 9 years ago

If you define a custom XML template for the comparison, you can specify a <comparisons> section (see https://github.com/rosenbrockc/fortpy/wiki/File-Comparison-Across-Versions#comparisons-section) that includes a tolerance attribute. You can specify the finite precision tolerance with that attribute.

wsmorgan commented 9 years ago

Like this? <?xml version="1.0" encoding="UTF-8"?>

#

Wiley Morgan http://hagrid.byu.edu/Wiley#Bio

On Tue, May 26, 2015 at 9:48 AM, Conrad Rosenbrock <notifications@github.com

wrote:

If you define a custom XML template for the comparison, you can specify a

section (see https://github.com/rosenbrockc/fortpy/wiki/File-Comparison-Across-Versions#comparisons-section) that includes a tolerance attribute. You can specify the finite precision tolerance with that attribute. — Reply to this email directly or view it on GitHub https://github.com/msg-byu/symlib/issues/1#issuecomment-105572957.
rosenbrockc commented 9 years ago

Almost, take a look at https://github.com/rosenbrockc/fortpy/blob/master/docs/code/mcsimanneal.out.xml

wsmorgan commented 9 years ago

Thanks. Got it to work.