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modularize cif reader #83

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SimonEnsemble opened this issue Dec 30, 2019 · 1 comment
Open

modularize cif reader #83

SimonEnsemble opened this issue Dec 30, 2019 · 1 comment
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@eahenle @ahyork

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@SimonEnsemble
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would be great to modularize the .cif reader by breaking it into small functions, e.g. _read_abc, _read_alpha_beta_gamma and call these functions when reading in a .cif.
@ahyork ahyork self-assigned this Jan 16, 2020
@eahenle eahenle self-assigned this Jul 4, 2020
@eahenle eahenle transferred this issue from SimonEnsemble/PorousMaterials.jl Jun 11, 2021
@eahenle
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eahenle commented Sep 19, 2022 •
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Could make our file input depend on Chemfiles.jl. That should handle essentially every input file type, and we would only need to translate from the Chemfiles.Trajectory/Frame/Atom/UnitCell/Topology types into our Crystal/Atoms/Box etc.

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@eahenle @SimonEnsemble @ahyork