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Fixes CI errors and move to qmllib.
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hmcezar committed Dec 19, 2024
1 parent a568a59 commit 67b5e68
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Showing 4 changed files with 7 additions and 11 deletions.
2 changes: 1 addition & 1 deletion .github/workflows/ci.yml
Original file line number Diff line number Diff line change
Expand Up @@ -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
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4 changes: 2 additions & 2 deletions clusttraj/io.py
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Expand Up @@ -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
Expand Down Expand Up @@ -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:
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8 changes: 2 additions & 6 deletions pyproject.toml
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Expand Up @@ -43,16 +43,12 @@ 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]
packages = ["clusttraj"]

[tool.black]
line-length = 89

[tool.ruff]
line-length = 89
ignore = ["E501"]
4 changes: 2 additions & 2 deletions test/test_plot.py
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Expand Up @@ -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)

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