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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 "ptemcee" and "emcee" #127

Closed mjwen closed 9 months ago

mjwen commented 1 year ago

Hi @yonatank93, as discussed previously offline, we might need to udpdate "ptemcee" and "emcee". They are using very old numpy APIs that are not supported anymore. To move forward, e.g. using python3.10, we need to get these resolved. See a TODO in setup.py.

I think since the package (I cannot remember which one of ptemcee" and "emcee") seems dead, I guess the easiest approach is to fork and fix it, then we make the forked on as the dependency. What do you think?

If you can find other well-maintained packages that provide the same functionality, we can switch to them as well.

yonatank93 commented 1 year ago

emcee is still well maintained, but ptemcee is not (the owner says that in the repo). I agree that maybe the best option is to fork it. I have my own fork that works, but I think we should fork it in openkim. I don't think I have access to do that, though.

mjwen commented 1 year ago

It would be fine to use the one in your github account. If it is updated, we can switch to using yours as the dependency.

yonatank93 commented 1 year ago

What I have in my github account is a minimum update on ptemcee. Basically I just fix the problem with using np.float. Here is the link to my fork: https://github.com/yonatank93/ptemcee/tree/enhance_v1.0.0

mjwen commented 10 months ago

@yonatank93 can you please make a PR to make your version of ptemcee a dependency instead of the original one? Then we can be able use new version of python. Thanks !

I believe you will need to modify setup.py

mjwen commented 9 months ago

Fixed in #137