Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 100.00%. Comparing base (a51b553) to head (ff9b26b).
⚠️ Report is 116 commits behind head on main.

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I am not sure this is the right approach. I think it might be more reusable if we take a diffpy.structure object and write a method that will output hill notation.

I think this function is only for converting the chemical formula to hill notation though. After the user specifies the chemical formula, I'm thinking of the following steps: 1. convert to hill notation, 2. use it to extract relevant cif files, 3. compute density for each cif file, 4. return the average density (or other depending on phase). I plan to have one function each for each step. Does this sound good?

I am not sure this is the right approach. I think it might be more reusable if we take a diffpy.structure object and write a method that will output hill notation.

I think this function is only for converting the chemical formula to hill notation though. After the user specifies the chemical formula, I'm thinking of the following steps: 1. convert to hill notation, 2. use it to extract relevant cif files, 3. compute density for each cif file, 4. return the average density (or other depending on phase). I plan to have one function each for each step. Does this sound good?

I was just suggesting that this function could be a method of diffpy.structure. This makes sense if we can more or less instantiate an empty diffpy.structure object. A diffpy.structure object is a structure or a phase, so it makes sense that I can ask it for its hill_formula......