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openkim / kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
https://kliff.readthedocs.io
GNU Lesser General Public License v2.1
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Update the ptemcee dependency #137

Closed yonatank93 closed 9 months ago

yonatank93 commented 9 months ago

The original ptemcee repo is not maintained. I changed the dependency to be my fork of the ptemcee repo. I have a minimal fix in my fork compared to the original repo, but it fixes some incompatibility, especially with newer numpy.

yonatank93 commented 9 months ago

@mjwen Just created a PR for the update for ptemcee dependency.

mjwen commented 9 months ago

@yonatank93 The CI test is failing. I took a look and seems there might be some specific syntax to add a git repo to extra_requires.

Can you try installing it locally and see whether we still have the error as in the CI test, and if yes, we need to fix it.

yonatank93 commented 9 months ago

@mjwen I was able to reproduce the issue. I think the problem is how I listed ptemcee in extra_requires. I think I found a way to fix it, and let's see if it works.

mjwen commented 9 months ago

@yonatank93 Yeah, it worked. Thanks!

One more request: can you delete the comments above extra_requires? Then we can merge it.

yonatank93 commented 9 months ago

@mwen I just did it. Let me know if there are any changes that you want me to make. I also haven't worked on the uq test, as you suggested.

mjwen commented 9 months ago

Let's wait until most of Amit's stuff gets merged and then we can think once more about how to adapt the UQ tests.