Fix cell for non orthogonal cell

Leimeroth · Jun 5, 2023 · a72fea2 · a72fea2
1 parent 89f0058
commit a72fea2
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "pyironFileReader"
-version = "2023.0"
+version = "2023.1"
 description = "OVITO Python file reader for the h5 data containers written by pyiron."
 keywords = ["ovito", "python-file-reader"]
 authors = [{name = "Daniel Utt", email = "[email protected]"}]

diff --git a/src/pyironFileReader/__init__.py b/src/pyironFileReader/__init__.py
@@ -98,7 +98,7 @@ def parse(
 
             # Cell
             cellMatrix = np.zeros((3, 4))
-            cellMatrix[:3, :3] = f[key]["output/generic/cells"][localIdx]
+            cellMatrix[:3, :3] = np.transpose(f[key]["output/generic/cells"][localIdx])
             if self.roundCell:
                 for idx in ((0, 1), (0, 2), (1, 0), (1, 2), (2, 0), (2, 1)):
                     cellMatrix[idx] = (