theochem / gbasis

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
http://gbasis.qcdevs.org/
GNU Lesser General Public License v3.0
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Fix incorrect condition for skipping Libcint tests #182

Closed msricher closed 7 months ago

msricher commented 7 months ago

The current test won't work because it only checks if the build files exist: https://github.com/theochem/gbasis/blob/3a88b8400d17070e2e41e43ab281dea5a109279a/tests/test_libcint.py#L62-L63

It should actually check if a file matching gbasis/integrals/lib/libcint.so* exists, as this is the actual file that will be loaded, and included with gbasis when it is packaged.

This commit fixes the check, so that the libcint tests will only be skipped if Libcint is missing from the actual package.

@leila-pujal

Checklist

Type of Changes

Type
:bug: Bug fix
:sparkles: New feature
:hammer: Refactoring
:scroll: Docs

Related

leila-pujal commented 7 months ago

@msricher, the pytest workflows in github actions don't pass. We get this error:

ERROR tests/test_libcint.py - TypeError: glob() got an unexpected keyword argument 'root_dir'
!!!!!!!!!!!!!!!!!!!! Interrupted: 1 error during collection !!!!!!!!!!!!!!!!!!!!
=============================== 1 error in 2.75s ===============================
msricher commented 7 months ago

You're right, that's not a valid option for older Python versions. This fixes it.