Add is_radioactive property to Element class
#3804
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tests/core/test_periodic_table.py
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| @@ -237,6 +237,7 @@ def test_attributes(self): | |||
| ("U", "Pu"): "is_actinoid", | |||
| ("Si", "Ge"): "is_metalloid", | |||
| ("O", "Te"): "is_chalcogen", | |||
| ("Tc", "Po"): "is_radioactive", | |||
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Add tests for the new is_radioactive property.
It seems that tests for the newly introduced is_radioactive property are missing. Would you like me to help generate these tests or should I open a GitHub issue to track this task?
| @@ -607,4 +608,4 @@ def test_get_el_sp(): | |||
| def test_element_type(): | |||
| assert isinstance(ElementType.actinoid, Enum) | |||
| assert isinstance(ElementType.metalloid, Enum) | |||
| assert len(ElementType) == 17 | |||
| assert len(ElementType) == 18 | |||
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Update the expected count of ElementType enum.
The test for the length of the ElementType enum should reflect the addition of the new "radioactive" category. The expected count should be updated from 18 to 19 to accommodate this change.
- assert len(ElementType) == 18
+ assert len(ElementType) == 19Committable suggestion
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Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation.
| assert len(ElementType) == 18 | |
| assert len(ElementType) == 19 |
janosh
added
enhancement
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thanks for adding this! 👍
Agree upon which elements are considered radioactive. Currently, my PR has the following elements considered radioactive: Tc, Pm, and all elements with atomic number greater than 83 (Z>83) i.e. Po-Lr (Og).
looks good to me. is this not widely agreed upon?
I would say yes they are. |
Summary
Major changes:
is_radioactiveproperty to theElementclass which allows users to check if an Element is radioactive.contains_element_typemethod in theCompositionclass has radioactive as a possible category added, so users can check if a composition contains radioactive elements.Feature motivation:
Motivated by a recent publication (https://pubs.acs.org/doi/10.1021/acs.chemmater.4c00643) which identifies that some of the discovered compounds in the GNoME database (https://github.com/google-deepmind/materials_discovery) contain radioactive elements, it would be useful to be able to screen out compositions containing radioactive elements or to be able to characterise how many radioactive compositions exist in a dataset of compositions/structures.
Todos
Checklist
ruff.mypy.