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alchemistry / alchemlyb

the simple alchemistry library
https://alchemlyb.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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AMBER: testing invalid files all together? #234

Closed DrDomenicoMarson closed 1 year ago

DrDomenicoMarson commented 1 year ago

In test_amber.py we have a function test_dHdl_invalidfiles which simply checks if a bunch of "invalid files" all are read as invalid while parsed.

I think this test should be replaced with a proper test for each case of an invalid file, catching the correct exception/warning. This makes it easier if we have to remove a test (for example now not finding a temp0 section does not throw an error) and much more informative information is obtained when some test will fail.

xiki-tempula commented 1 year ago

Yes, I think this is reasonable.