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When you have a formula with only 1 atom of the element (let's say H2O or HPO4), the function "parse_formula(formula)" would crash with error "ValueError: invalid literal for int() with base 10: ''" in line 123 ("composition[_make_isotope_string(elem, int(isotope) if isotope else 0)] += int(number)"). Changing the line to: "composition[_make_isotope_string(elem, int(isotope) if isotope else 0)] += int(number) if number else 1" fixes that error
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Thank you again for taking the time to read through and find the solution to your problem. I mention in my comment on #2 that the C-extension parser also has this issue, but would be much harder to fix. I can merge this PR if you don't plan to use the C extension and would still find this useful. |
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When you have a formula with only 1 atom of the element (let's say H2O or HPO4), the function "parse_formula(formula)" would crash in line 123
composition[_make_isotope_string(elem, int(isotope) if isotope else 0)] += int(number)with error:Changing the line to:
composition[_make_isotope_string(elem, int(isotope) if isotope else 0)] += int(number) if number else 1fixes that error