Use mctc library for geometry input / output #591
Merged
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Another step to an uniform geometry handling library for our computational chemistry projects. This patch removes the geometry readers from
xtb
and replaces them with the implementations available inmctc-lib
.This gives
xtb
automatic support forgeometry.in
filesmctc-lib
Todo:
vasp_info
,turbo_info
andstruc_info
types (xtb
) with thestructure_info
type (mctc-lib
)xtb
:mctc-lib
provided onesmctc-lib
againstxtb
(different CODATA versions)Include CODATA2018 constants mctc-lib#37