Closed renovate[bot] closed 2 years ago
Summary: this PR updates reciprocalspaceship
to use gemmi v0.5.5
, and sets this to the new minimal version requirement due to the following changes to gemmi
namespace:
gemmi.GroupOps.is_centric()
was changed to gemmi.GroupOps.is_centrosymmetric()
. This gets called in the multiplicity calculation in rs.utils
gemmi.Op.negated()
was removed, and we instead use gemmi.Op.combine()
with the Friedel operation -x,-y,-z
. As commented above, Op.negated()
had also negated the real-space translation of the symmetry operations, which impacted how phase shifts were compared in one testthe is_centric()
method was renamed to is_centrosymmetric()
. Before, only the GroupOps
object had this method, but now it is in the namespace of both SpaceGroup
and GroupOps
objects. Here, I opted to call it directly from the SpaceGroup
, but either way could have worked -- the change in method name is certainly required though.
This PR contains the following updates:
>=0.4.2, <=0.5.4
->>=0.5.5, <=0.5.5
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