Add gather and integration test #46
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Hello @hannahbaumann! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:
Comment last updated at 2024-09-26 12:32:01 UTC |
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| res = prot.gather([dagres]) | ||
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| assert isinstance(res, GromacsMDProtocolResult) |
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Maybe check the other attributes of the results object? I.e. what else do you expect to be getting out of it?
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Do you mean testing the get_x functions here?
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Yeah, it's a bit tedious but you can probably program/template a lot of it using something like getattr and a loop.
| scratch_basedir=scratch_temp, | ||
| keep_shared=False, | ||
| n_retries=3, | ||
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For a full integration test, you really want to run "this thing under normal circumstances".
What you're testing is "is this thing yielding the results I would expect".
To do that you could test:
- Am I getting the right temperature?
- Am I getting the right pressure?
- Is my box volume equilibrating during the NPT phase?
- Is my ligand sticking around the binding site as I would expect it to?
- Is my energy reasonably well maintained?
Because you're marking it with the "this is really expensive" flag, it's perfectly ok to make this a much longer test (many more steps, etc...).
Description
This PR adds some tests.
It addresses following issues: