From c962b67afc83e7f99bebb98dae06df06f4663e2a Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Wed, 24 Jul 2024 20:46:25 +0100 Subject: [PATCH 1/3] Unpin ASE --- setup.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.cfg b/setup.cfg index 7c7ff7b9..cda371c0 100644 --- a/setup.cfg +++ b/setup.cfg @@ -23,7 +23,7 @@ install_requires = aiida-core>=2.1,<3 aiidalab>=21.11.2 ansi2html~=1.6 - ase~=3.18,<3.23 + ase~=3.18 bokeh~=2.0 humanfriendly~=10.0 ipytree~=0.2 From 0955ea28ae9f38fe180a2dd47d1239338ee32a34 Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 6 Feb 2025 17:11:09 +0000 Subject: [PATCH 2/3] Fix cif test --- tests/test_viewers.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_viewers.py b/tests/test_viewers.py index 533a4a70..5c76a868 100644 --- a/tests/test_viewers.py +++ b/tests/test_viewers.py @@ -88,13 +88,13 @@ def test_structure_data_viewer_storage(structure_data_object): ), ( "cif", - """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""", + """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""", ), ] for fmt, out in format_cases: v.file_format.label = fmt - assert v._prepare_payload() == out + assert v._prepare_payload() == out, f"{fmt} structure payload does not match" # Monkey patch the viewer to avoid the need for a running X server. # fmt: off From a91d758286a9191e4cf2e44fe57f9d54ec3d866f Mon Sep 17 00:00:00 2001 From: Daniel Hollas Date: Thu, 6 Feb 2025 17:28:33 +0000 Subject: [PATCH 3/3] Avoid storing temporary files from povray --- tests/test_viewers.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/tests/test_viewers.py b/tests/test_viewers.py index 5c76a868..f3baa2fc 100644 --- a/tests/test_viewers.py +++ b/tests/test_viewers.py @@ -72,7 +72,7 @@ def test_folder_data_viewer(folder_data_object): @pytest.mark.usefixtures("aiida_profile_clean") -def test_structure_data_viewer_storage(structure_data_object): +def test_structure_data_viewer_storage(monkeypatch, tmp_path, structure_data_object): v = viewers.viewer(structure_data_object) assert isinstance(v, viewers.StructureDataViewer) @@ -105,6 +105,8 @@ def test_structure_data_viewer_storage(structure_data_object): -1.6859999895095825, -1.6859999895095825, -0.6669999957084656, 1, ] # fmt: on + # Avoid producing temporary files from povray in the repo + monkeypatch.chdir(tmp_path) v._render_structure()