feat: Compute density for a given cif file#338
feat: Compute density for a given cif file#338yucongalicechen wants to merge 1 commit intodiffpy:mainfrom
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| def compute_density_from_cif(sample_composition, cif_data): | ||
| """Compute the theoretical density from given CIF metadata. |
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This function computes the theoretical density from a single cif json file retrived from COD API. I haven't taken care of the errors yet (for example, missing data from json file). Not sure what is the best approach here but I'm thinking about returning N/A for density when any error happens?
sbillinge
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sbillinge
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please see comments. This is not quite right yet.
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| def compute_density_from_cif(sample_composition, cif_data): |
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maybe material_density_from_cif?
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| sample_composition : str | ||
| The chemical formula of the material, e.g. "NaCl". | ||
| cif_data : dict |
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We should think about this. I wonder if it makes sense that we carry material data around always in structure object. We could use diffpy.structure, but if we are moving in that direction we could use ASE structure containers.
Then we would like to pass around always whatever our "standard" structure object is and we get rid of mention of cif everywhere. We then would have loaders that loaded cif from file into our structure container (SC), and that loaded COD-json into SC, and pymatgent whatever int SC and so on. Since this function is, given a structure, calculate a density it should be taking our base structure object and returning density (it doesn't need to take chemical formula obviously since this is in the SC
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| Parameters | ||
| ---------- | ||
| sample_composition : str |
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maybe chemical_formula for the variable name?
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Address Task 3 in #331.
@sbillinge ready for review