if dat_file is inputted and formula is not, have formula not be injec…#13
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crhysc wants to merge 1 commit intoatomgptlab:mainfrom
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if dat_file is inputted and formula is not, have formula not be injec…#13crhysc wants to merge 1 commit intoatomgptlab:mainfrom
crhysc wants to merge 1 commit intoatomgptlab:mainfrom
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…ted into prompt if filename is not a formula
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The code changes performed in this pull request allow DiffractGPT users to map an X-ray diffraction spectrum to a crystal structure without specifying the chemical formula of the crystal structure. Importantly, if the filename of the X-ray diffraction spectrum is a chemical formula, the filename will be injected into the prompt (this preserves existing functionality). Not inputting the formula over CLI and not having the filename be a chemical formula will have the language prompt not contain a chemical formula.