Extend deml_elementdata.py

hackingmaterials / matminer

Data mining for materials science

https://hackingmaterials.github.io/matminer/

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Extend deml_elementdata.py #926

Open zzccchen opened 5 months ago

zzccchen commented 5 months ago

Extend the heat_cap item

Extend the heat_cap item in the properties dictionary based on https://www.engineersedge.com/heat_transfer/heat_capacity_of_the_elements_13260.htm , especially the rare earth element data

Fixed an exception where NaN appears when calculating deml heat_cap when rare earth elements such as Ce appear in the composition.

TODO

Data are still lacking for some actinides

ml-evs commented 5 months ago

Thanks for this @zzccchen!

* Fixed an exception where NaN appears when calculating deml heat_cap when rare earth elements such as Ce appear in the composition.

Would you be able to add a test that triggers this case? I'm hoping to do a release very soon and it would be good to get this PR in

zzccchen commented 5 months ago

Hi @ml-evs I added a test case with the composition Mg99.21Zn0.18Mn0.02Ce0.48Si0.01La0.1. Nonetheless, I found that an exception for the WenAlloy case was triggered during the automated test, which puzzled me because the deml_elementdata.py I modified was not called in the WenAlloy method.

ml-evs commented 5 months ago

Hi @ml-evs I added a test case with the composition Mg99.21Zn0.18Mn0.02Ce0.48Si0.01La0.1. Nonetheless, I found that an exception for the WenAlloy case was triggered during the automated test, which puzzled me because the deml_elementdata.py I modified was not called in the WenAlloy method.

The overall test suite has been broken for a long time and I've just been making some changes this morning -- hopefully once #928 is merged it should settle down and be easier for you to track your changes. I'll hold off making a release if you are happy to actively work on this over the next couple of days!

zzccchen commented 5 months ago

@ml-evs Thank you very much for your reply and support! I may not have enough time and energy to troubleshoot and fix it in depth. Still, I'm glad to see changes in #928 making testing more stable.

ml-evs commented 5 months ago

@ml-evs Thank you very much for your reply and support! I may not have enough time and energy to troubleshoot and fix it in depth. Still, I'm glad to see changes in #928 making testing more stable.

No problem; we can always make another release soon afterwards now that these other issues are sorted. Just ping me when you want another review.