More phonopy API wrangling

ajjackson · ajjackson · commit 30ee0e6c92eb · 2026-04-09T08:45:23.000+01:00
diff --git a/CHANGELOG.rst b/CHANGELOG.rst
@@ -4,11 +4,17 @@ Change Log
 Unreleased
 ----------
 
+Requirements:
+
 - Bump minimum supported Python version to 3.10, in line with upstream Python support. (https://devguide.python.org/versions/)
 
 - Bump minimum phonopy version to 2.7.0 (July 2020) to cleanly replace
   deprecated/removed PhonopyAtoms.get_number_of_atoms()
 
+Bugfixes:
+
+- Handle API changes in Phonopy, Monty
+
 v2.3.11
 -------
 
diff --git a/sumo/phonon/phonopy.py b/sumo/phonon/phonopy.py
@@ -57,8 +57,9 @@ def load_phonopy(
     num_satom = determinant(dim) * len(unitcell)
 
     phonon = Phonopy(
-        unitcell, dim, primitive_matrix=primitive_matrix, factor=factor, symprec=symprec
+        unitcell, dim, primitive_matrix=primitive_matrix, symprec=symprec
     )
+    phonon.unit_conversion_factor = factor
 
     if "FORCE_CONSTANTS" in filename or ".hdf5" in filename:
         # if force constants exist, use these to avoid recalculating them

Original file line number	Diff line number	Diff line change
`@@ -57,8 +57,9 @@ def load_phonopy(`
`57`	`57`	`num_satom = determinant(dim) * len(unitcell)`
`58`	`58`
`59`	`59`	`phonon = Phonopy(`
`60`		`- unitcell, dim, primitive_matrix=primitive_matrix, factor=factor, symprec=symprec`
	`60`	`+ unitcell, dim, primitive_matrix=primitive_matrix, symprec=symprec`
`61`	`61`	`)`
	`62`	`+ phonon.unit_conversion_factor = factor`
`62`	`63`
`63`	`64`	`if "FORCE_CONSTANTS" in filename or ".hdf5" in filename:`
`64`	`65`	`# if force constants exist, use these to avoid recalculating them`