Closed hongyi-zhao closed 2 years ago
I have add the dependence.
In fact, your following description is not very accurate:
As you have written in the source code, the only one function that truly needs spglib
is spglibGetSym
:
$ rg -A5 autoConvTraceToBC::
SpaceGroupIrep.wl
247:autoConvTraceToBC::usage="autoConvTraceToBC[poscarFile,traceData,prec] converts trace data to "<>
248- "BC standard automatically according to POSCAR file and corresponding traceData. prec is optional "<>
249- "and is 1*^-5 by default. This function calls spglibGetSym and hence needs external python package spglib. "<>
250- "Note that the output is different if the option \"cellData\"->True is used, and in this case it is output[\"trace\"] "<>
251- "that has the same data structure with traceData and should be used in getBandRep function.";
252-allBCSkLGdat::usage="allBCSkLGdat contains all little-groups ireps data of all space groups under BCS convention.";
Althouth only spglibGetSym
directly calls spglib
, autoConvTraceToBC
also needs spglib
indirectly because it calls spglibGetSym
.
Agreed.
Spglib's Python interface is used as an external dependency, so it should be first installed.