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Use toml-f parser to read parameters.toml #178

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TyBalduf opened this issue Oct 14, 2022 · 1 comment
Open

Use toml-f parser to read parameters.toml #178

TyBalduf opened this issue Oct 14, 2022 · 1 comment
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enhancement New feature or request

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@TyBalduf
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Currently parameters.toml is really only usable from the Python API. While ATM and MBD parameters are listed here for a number of functionals, only the ATM ones are available in the Fortran code (and by extension the C API) and they are hard-coded rather than being read from parameters.toml.

toml-f seems like it is ready for use and would allow us to parse this parameter file, rather than just use it as a reference database.

@TyBalduf TyBalduf added the enhancement New feature or request label Oct 14, 2022
@awvwgk
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awvwgk commented Oct 16, 2022

An implementation could be borrowed from s-dftd3: https://github.com/dftd3/simple-dftd3/blob/main/app/toml.f90

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