Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 100.00%. Comparing base (a51b553) to head (ff9b26b).

@@            Coverage Diff            @@
##              main      #335   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files            9         9           
  Lines          516       519    +3     
=========================================
+ Hits           516       519    +3     

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......