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mattbernst / polyhartree

Tools to automate routine computational chemistry
GNU General Public License v3.0
4 stars 2 forks source link

Clean up test_semiempirical_energies #8

Open mattbernst opened 9 years ago

mattbernst commented 9 years ago

The cross-package comparison code should actually be part of the application instead of the test.

Also need a way to automatically skip runs if the back end is not installed, and report it.

Also need a way to automatically skip runs if the back end does not support the method, and report it.