search

mattbernst / polyhartree

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

Reorganize tests by functionality #1

Closed mattbernst closed 9 years ago

mattbernst commented 9 years ago

Common test class, e.g. EnergyTest, subclassed by MethodEnergyTest (e.g. Semiempirical, DFT...), further subclassed by adapter (e.g. GAMESS, MOPAC7...)

Also MethodEnergyComparison, MethodOptComparison, etc.

This should get rid of code redundancy and make it easier to cross-validate adapters.

mattbernst commented 9 years ago

Tests reorganized as of 171b77ff56124215915e81279aeb3b9b7db500fd.