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Comments (12)

JaGeo avatar JaGeo commented on August 21, 2024

But the error comes from dgl?

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JaGeo avatar JaGeo commented on August 21, 2024

For LobsterPy, it simply says that it uses a cached version of typing. I don't think LobsterPy is the issue here. Why would typing affect dgl?

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JaGeo avatar JaGeo commented on August 21, 2024

Or did you just install typing and dgl for testing?

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JaGeo avatar JaGeo commented on August 21, 2024

I just created a fresh environment (Python 3.11) and installed typing and dgl. No issues.

Same for "pip install typing" and "pip install atomate2[strict]".

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jmmshn avatar jmmshn commented on August 21, 2024

Thanks for looking into this!
So I was not able to pip install -e .[strict] on the main branch of atomate2 with dgl being the main problem.
lobsterpy looked like the last package that caused a clash so I raised the issue here.

So ultimately this might be an issue with matgl or dgl. Please let me know if you see the same problem with the main branch of atomate2.

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JaGeo avatar JaGeo commented on August 21, 2024

There are no issues here either. I assume you have something else installed in your environment that causes problems. I also cleaned my pip cache to make sure I installed the latest versions and just now recreated the Conda environment.

Also, lobsterpy's typing requirement is completely open regarding version number. I don't see how this could cause any conflicts.

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JaGeo avatar JaGeo commented on August 21, 2024

Maybe, recreate your environment?

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JaGeo avatar JaGeo commented on August 21, 2024

Feel free to reopen if you have more evidence that the typing import is the issue.

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jmmshn avatar jmmshn commented on August 21, 2024

I nuked my environment and even reinstalled Conda but still have the same install problems for atomate2 strict from main. I do agree this is likely not a lobsterpy issue though. Will check elsewhere.

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JaGeo avatar JaGeo commented on August 21, 2024

Weird. I did the same thing.

Python version dependent? Dependent on the operating system?

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jmmshn avatar jmmshn commented on August 21, 2024

This was persistent across different python versions on OSX for me.
This could be related to the following:
https://community.intel.com/t5/Intel-oneAPI-Math-Kernel-Library/How-to-use-mkl-on-M2-mac/m-p/1479942#M34512

Cannot attempt reproduction on other mac devices.

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JaGeo avatar JaGeo commented on August 21, 2024

If you have an idea how to solve this, let me know. But to me, an open typing dependency is a weird reason to cause such a failure.

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