EXCITING: Issue with method settings
Some of the methodology-related metainfo is not correctly written to the output by the exciting parser. E.g:
-
Some metainfo should be given for each species, but is currently only written for one (last?) species. This is a problem for Encyclopedia, as these settings are used to define the method hash. The problematic metainfo are:
x_exciting_muffin_tin_radius
x_exciting_muffin_tin_points
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The following metainfo should probably be moved from
section_system
tosection_method
(or to section_basis_set, would need to consult anexciting
developer):x_exciting_muffin_tin_radius
x_exciting_muffin_tin_points
x_exciting_rgkmax
x_exciting_gkmax
x_exciting_lo
x_exciting_pw
x_exciting_lmaxapw
x_exciting_gmaxvr
x_exciting_number_kpoint_x
x_exciting_number_kpoint_y
x_exciting_number_kpoint_z
x_exciting_number_kpoints
x_exciting_gvector_size_x
x_exciting_gvector_size_y
x_exciting_gvector_size_z
x_exciting_gvector_total
x_exciting_smearing_type
x_exciting_potential_mixing