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 |
|
if mult > 1: |
|
xyzdups = numpy.array([op(xyz + self.sgoffset) - self.sgoffset for op in invariants]) |
|
dxyz = xyzdups - xyz |
|
dxyz = numpy.mean(dxyz - dxyz.round(), axis=0) |
|
# recalculate if needed |
|
if numpy.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().