goodluck1982 / SpaceGroupIrep

A mathematica package for irreducible representations of space group
GNU General Public License v3.0
53 stars 20 forks source link

Add some instructions for the installation and use of Spglib's Python interface. #15

Closed hongyi-zhao closed 2 years ago

hongyi-zhao commented 2 years ago

Spglib's Python interface is used as an external dependency, so it should be first installed.

goodluck1982 commented 2 years ago

I have add the dependence.

hongyi-zhao commented 2 years ago

In fact, your following description is not very accurate:

image

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.";
goodluck1982 commented 2 years ago

Althouth only spglibGetSym directly calls spglib, autoConvTraceToBC also needs spglib indirectly because it calls spglibGetSym.

hongyi-zhao commented 2 years ago

Agreed.