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adc-connect / adcc

adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
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Smoke Tests #144

Closed maxscheurer closed 2 years ago

maxscheurer commented 2 years ago

Minimal testing of functionality.

maxscheurer commented 2 years ago

Running the SCF manually now, because adcc.testdata.static_data is not installed, and I don't think we should install it 😄 Repeated H2O/sto-3g SCF does not cost that much, so it's not a problem.

maxscheurer commented 2 years ago

~Drat... one cannot install pyscf via pip in the conda-build test environment... So we need to use hard-coded reference state data.~ Maybe I have a workaround 😄

maxscheurer commented 2 years ago

BTW I just noticed that when a wheel dist is built using python -m pip install . -vv from adcc source directory, all the test files, including conftest.py are getting installed. The MANIFEST file is only acting on sdist builds, such that all our conda builds (which ran the above command or python setup.py install) include all the test files, even if they don't work in practice 😬

Now I don't know how to exclude these specific files from the distribution, because the exclude statement in find_packages only acts on submodules, but not individual py files. 👎

mfherbst commented 2 years ago

That's annoying ... I don't know a fix either. I would say, let's try very hard to find something and otherwise ... that's life. I mean one could an explicit rm in the conda build stage, deleting all files but the static test_smoke.py ... or even better maybe have a script in the adcc sources which does this (cleanup_tests or so) and then kick that off from conda build.

maxscheurer commented 2 years ago

Yes, I vote for the most pragmatic solution 😄 I hate these rabbit holes with deployment etc.