Initial Design of the Composition/Structure/Missing_value-related Metafeatures for the Input Dataset #30
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albalu
reviewed
Jul 16, 2018
| return 1 | ||
| elif element.is_alkali: | ||
| return 4 | ||
| elif element.is_alkaline: |
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I'm pretty sure pymatgen's Element or Specie has some of these properties already
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Yeah, I just use pymatgen Element object to do this. I just want to assign a number to the species that are of interest for the elements. This can be further used to perform set() etc to get the element types present in the formula, such as [1, 1, 1] or [1, 1] will be all transitional metal, [2, 2, 9] or [2, 9] will be rare_earth_metal-nonmetal etc.
Qi-max
changed the title
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Thank you @Qi-max ! Please feel free to merge anytime you are done and tests passed. We will discuss all our changes tomorrow. |
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OK, cool! @albalu |
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