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SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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Check for partial occupancy data #126

Closed eahenle closed 4 years ago

SimonEnsemble commented 4 years ago

I just realized that this is only a problem if the atomic site occupancy is not 1.0 for some atoms. e.g. here we wouldn't want that warning.

SimonEnsemble commented 4 years ago

I think in modifying the .cif reader we can have a function check_site_occupancy that looks for this column, reads in all the numbers, and prints a warning if not all are 1.0.

eahenle commented 4 years ago

New PR: https://github.com/SimonEnsemble/PorousMaterials.jl/pull/128