From a72fea2647ae649943039a1d2c704b971b657385 Mon Sep 17 00:00:00 2001 From: Daniel Utt Date: Mon, 5 Jun 2023 14:58:26 +0200 Subject: [PATCH] Fix cell for non orthogonal cell --- pyproject.toml | 2 +- src/pyironFileReader/__init__.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 976b541..94fc1e2 100644 --- 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 = "utt@ovito.org"}] diff --git a/src/pyironFileReader/__init__.py b/src/pyironFileReader/__init__.py index dd07ca9..82d719c 100644 --- 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] = (