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Update dependency gemmi to >=0.5.5, <=0.5.5 #158
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…eciprocalspaceship into renovate/gemmi-0.x
if return_phase_shifts: | ||
Hasu_gemmi, ref_isym, ref_phis = gemmi_map2asu(H, sg, return_phase_shifts) | ||
phis = np.deg2rad(rs.utils.canonicalize_phases(phic * phis)) | ||
phis = np.deg2rad(rs.utils.canonicalize_phases(phis)) | ||
else: | ||
Hasu_gemmi, ref_isym = gemmi_map2asu(H, sg, return_phase_shifts) |
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Per project-gemmi/gemmi#215, Op.negated()
negated the real-space translation of the symmetry operations (not just the rotational component). This had a direct impact on phase shifts, requiring them to be flipped for Friedel symmetry operations, as was done here with phic * phis
.
By using op.combine(friedel)
, we can now directly compare the phase shifts.
Summary: this PR updates
|
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this looks fine to me. i wanted to double check why compute_structurefactor_mutliplicity
needed modifying. was go.is_centric
moved to sg.is_centrosymmetric
? do they do equivalent things?
the |
This PR contains the following updates:
>=0.4.2, <=0.5.4
->>=0.5.5, <=0.5.5
Configuration
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🚦 Automerge: Disabled by config. Please merge this manually once you are satisfied.
♻ Rebasing: Renovate will not automatically rebase this PR, because other commits have been found.
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