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Add validation that anonymous/reduced chemical formulae are in fact reduced #913

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ml-evs opened this issue Aug 26, 2021 · 0 comments · Fixed by #914
Closed

Add validation that anonymous/reduced chemical formulae are in fact reduced #913

ml-evs opened this issue Aug 26, 2021 · 0 comments · Fixed by #914
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enhancement New feature or request models For issues related to the pydantic models directly priority/high Issue or PR with a consensus of high priority validator Related to the OPTIMADE validator

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ml-evs commented Aug 26, 2021

Prompted by aiidateam/aiida-optimade#279.

We should add validators that check that the chemical formulae presented in chemical_formula_reduced and chemical_formula_anonymous are in fact reduced, e.g. that for AxByCz, math.gcd([x, y, z]) == 1.

This is important to truly enable filtering on chemical formulae.
@ml-evs ml-evs added enhancement New feature or request priority/high Issue or PR with a consensus of high priority validator Related to the OPTIMADE validator models For issues related to the pydantic models directly labels Aug 26, 2021
@ml-evs ml-evs mentioned this issue Aug 27, 2021
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enhancement New feature or request models For issues related to the pydantic models directly priority/high Issue or PR with a consensus of high priority validator Related to the OPTIMADE validator
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