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thesketh / pygen-structures

3D molecular structure generation for MD simulation
https://pygen-structures.readthedocs.io/en/latest/
BSD 3-Clause "New" or "Revised" License
9 stars 3 forks source link

Unit and integration tests are lacking #3

Open thesketh opened 4 years ago

thesketh commented 4 years ago

At present, the unit tests mostly cover the charmm_containers module. This is intentional - these classes have been the source of most of the issues I've discovered in the past - but issues with Molecule and Structure would also have far-reaching implications. The unit tests should be expanded upon.

Additionally, more integration tests are required. The OpenMM test is useful, as it tests both structure generation and PSF/PDB format structure. More tests using OpenMM or other simulation packages, perhaps for some more difficult molecules, would be ideal.

thesketh commented 4 years ago

Additional tests added in 3c9c8e29137c06f5443ecbf8b671d2246a0d19d6, so now over 80% coverage.

Tests to cover command line usage are still necessary.

RMeli commented 4 years ago

Any short-term plans to bump code coverage even higher?

thesketh commented 4 years ago

I've added tests for the command-line portion of the software, so coverage is ~91% now