Problem
Hi all!
In orix, I can silence all sources of deprecation warnings from 3.4.0 but one: two calls to expandPosition() inside diffpy.structure itself:
| sites, ops, mult=expandPosition(spacegroup, xyz, sgoffset, eps) |
| invariants=_find_invariants(ops) |
| # shift self.xyz exactly to the special position |
| ifmult>1: |
| xyzdups=numpy.array([op(xyz+self.sgoffset) -self.sgoffsetforopininvariants]) |
| dxyz=xyzdups-xyz |
| dxyz=numpy.mean(dxyz-dxyz.round(), axis=0) |
| # recalculate if needed |
| ifnumpy.any(dxyz!=0.0): |
| self.xyz=xyz+dxyz |
| self.xyz[numpy.fabs(self.xyz) <self.eps] =0.0 |
| sites, ops, mult=expandPosition(spacegroup, self.xyz, self.sgoffset, eps) |
Proposed solution
I propose to replace those two calls with expand_position().
Problem
Hi all!
In orix, I can silence all sources of deprecation warnings from 3.4.0 but one: two calls to
expandPosition()inside diffpy.structure itself:diffpy.structure/src/diffpy/structure/symmetryutilities.py
Lines 604 to 615 in 2e5530d
Proposed solution
I propose to replace those two calls with
expand_position().