diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c15e7b5..93101dc 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -8,7 +8,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: ["3.8", "3.9", "3.10", "3.11"] + python-version: ["3.9", "3.10", "3.11", "3.12"] steps: - uses: actions/checkout@v4 diff --git a/clusttraj/io.py b/clusttraj/io.py index e1063f6..fd1e066 100644 --- a/clusttraj/io.py +++ b/clusttraj/io.py @@ -15,7 +15,7 @@ from dataclasses import dataclass from .utils import get_mol_info -if importlib.util.find_spec("qml"): +if importlib.util.find_spec("qmllib"): has_qml = True else: has_qml = False @@ -377,7 +377,7 @@ def configure_runtime(args_in: List[str]) -> ClustOptions: if (args.reorder_alg == "qml") and (not has_qml): parser.error( - "You must have the development branch of qml installed in order to use it as a reorder method." + "You must have the optional dependency `qmllib` installed in order to use it as a reorder method." ) if args.clusters_configurations: diff --git a/pyproject.toml b/pyproject.toml index c60c430..d61ba70 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -43,8 +43,8 @@ clusttraj = "clusttraj.main:main" [project.optional-dependencies] test = ["pytest", "pytest-cov[all]"] docs = ["sphinx", "sphinx_rtd_theme"] -lint = ["ruff", "black"] -qml = ["qml"] # you can install from git+https://github.com/hmcezar/qml@develop +lint = ["black"] +qml = ["qmllib"] all = ["clusttraj[test,docs,lint,qml]"] [tool.setuptools] @@ -52,7 +52,3 @@ packages = ["clusttraj"] [tool.black] line-length = 89 - -[tool.ruff] -line-length = 89 -ignore = ["E501"] diff --git a/test/test_plot.py b/test/test_plot.py index 8e66f9d..3198b16 100644 --- a/test/test_plot.py +++ b/test/test_plot.py @@ -8,8 +8,8 @@ def test_plot_clust_evo(clust_opt, clusters_seq): assert os.path.exists(clust_opt.evo_name) -def test_plot_dendrogram(clust_opt, Z_matrix): - assert plot_dendrogram(clust_opt, Z_matrix) is None +def test_plot_dendrogram(clust_opt, clusters_seq, Z_matrix): + assert plot_dendrogram(clust_opt, clusters_seq, Z_matrix) is None assert os.path.exists(clust_opt.dendrogram_name)