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Allow generation of Fortran include or module file from NIST codata #256
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Generating a Fortran header would be a welcome addition. That C header is tailored for Psi4, and the idea was any number of header exporters could be added to bridge btwn the qcel representation and whatever downstream programs need. |
Is there a CI check in this repository of the C header we could replicate in Fortran? |
Only that it writes, not that it roundtrips. https://github.com/MolSSI/QCElemental/blob/master/qcelemental/tests/test_constants.py#L106-L110 Diff with the existing header has been the sanity/format check. Admittedly not very strong w/o an existing downstream. |
Is your feature request related to a problem? Please describe.
The NIST codata available in qcel can currently be exported to a C header, it would be interesting to have an export to a Fortran include or module file as well.
Describe the solution you'd like
Have an additional function in https://github.com/MolSSI/QCElemental/blob/master/qcelemental/physical_constants/context.py to export a Fortran include or module file.
Describe alternatives you've considered
The C header could be included in Fortran as well since it only contains macro definitions.
Additional context
Discussion on parsing NIST codata on the Fortran discourse: https://fortran-lang.discourse.group/t/tips-to-make-this-toy-program-faster/803/38
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