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Incompatible with recent `pymatgen` about abipy HOT 5 OPEN

sphuber avatar sphuber commented on August 18, 2024
Incompatible with recent `pymatgen`

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gmatteo avatar gmatteo commented on August 18, 2024 1

Thanks for reporting the problem. I'm running the test suite right now and I've found another
regression introduced in the last version of pymatgen.
I'm going to open a PR for pymatgen to fix this problem.

With my patched version of pymatgen, all the abipy tests are OK with python 3.9.
Now I should test python3.10 with a fresh environment and the latest version of numpy, etc.

We use pytests for unit testing but several tests invoke Abinit .
As a consequence, you will need a working set of Abinit executables and a manager.yml configuration file to run the tests.

Perhaps it's easier if I run all the abipy tests with different python versions and the last version of Abinit to spot possible problems. I'll keep you posted.

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sphuber avatar sphuber commented on August 18, 2024

Is there a unit-test suite for abipy? I would be happy to try a PR that updates the pymatgen requirement and fixes removed code, but I am not sure how to test things are still working.

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sphuber avatar sphuber commented on August 18, 2024

Found more breaking changes due to recent pymatgen releases:

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gmatteo avatar gmatteo commented on August 18, 2024

Hi there,

The problem should be solved in d172fb8 .
Let me know if this commit passes all your CI tests so that I can release a new abipy version.

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sphuber avatar sphuber commented on August 18, 2024

I found one more problem. Just importing abipy raised with the latest version of pymatgen. This PR should fix it: #275

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