diff --git a/.editorconfig b/.editorconfig index 66678e3..4e00f8f 100644 --- a/.editorconfig +++ b/.editorconfig @@ -8,7 +8,7 @@ charset = utf-8 trim_trailing_whitespace = true insert_final_newline = true -[{*.{yml,yaml,toml},.cruft.json}] +[*.{yml,yaml,toml}] indent_size = 2 [Makefile] diff --git a/.env.example b/.env.example new file mode 100644 index 0000000..38e8192 --- /dev/null +++ b/.env.example @@ -0,0 +1,13 @@ +# Copy this file to `.env` and fill in your own secrets. +# +# cp .env.example .env +# +# `.env` is gitignored and must NEVER be committed. Only this example file, +# with placeholder values, belongs in version control. If you ever paste a +# real key into a tracked file by mistake, rotate it immediately in the +# provider's dashboard. + +# API keys for LLM-based tooling (optional — only if your analysis uses them) +OPENAI_API_KEY="sk-..." +GEMINI_API_KEY="..." +ANTHROPIC_API_KEY="sk-ant-..." diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md index 71c7629..2dfdcea 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -33,7 +33,7 @@ assignees: ""
Versions ```pytb -# Paste the ouput of tradeseq.__version__ and all relevant versions here +# Paste the output of `session_info2.session_info()` (or your package's __version__) and all relevant versions here ```
diff --git a/.github/pull_request_template.md b/.github/pull_request_template.md index dc066db..944e99e 100644 --- a/.github/pull_request_template.md +++ b/.github/pull_request_template.md @@ -1,18 +1,18 @@ ## Changes - + - ... ## Bug fixes - + - ... ## New - + - ... diff --git a/.github/workflows/lint.yaml b/.github/workflows/lint.yaml index e5750c6..ad06492 100644 --- a/.github/workflows/lint.yaml +++ b/.github/workflows/lint.yaml @@ -21,8 +21,9 @@ jobs: fetch-depth: 0 - uses: prefix-dev/setup-pixi@v0.8.0 with: - pixi-version: v0.40.0 + pixi-version: v0.60.0 cache: true + frozen: true - name: Run pre-commit checks run: pixi run pre-commit run --all-files - name: Verify notebooks contain no outputs diff --git a/.github/workflows/test.yaml b/.github/workflows/test.yaml index 086f4c4..7485677 100644 --- a/.github/workflows/test.yaml +++ b/.github/workflows/test.yaml @@ -24,7 +24,8 @@ jobs: fetch-depth: 0 - uses: prefix-dev/setup-pixi@v0.8.0 with: - pixi-version: v0.40.0 + pixi-version: v0.60.0 cache: true + frozen: true - name: Run tests run: pixi run test diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index e33f882..e7868e5 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -10,7 +10,6 @@ repos: rev: v2.2.3 hooks: - id: biome-format - exclude: ^\.cruft\.json$ # inconsistent indentation with cruft - file never to be modified manually. - repo: https://github.com/tox-dev/pyproject-fmt rev: v2.6.0 hooks: @@ -33,15 +32,4 @@ repos: args: [--fix=lf] - id: trailing-whitespace - id: check-case-conflict - # Check that there are no merge conflicts (could be generated by template sync) - id: check-merge-conflict - args: [--assume-in-merge] - - repo: local - hooks: - - id: forbid-to-commit - name: Don't commit rej files - entry: | - Cannot commit .rej files. These indicate merge conflicts that arise during automated template updates. - Fix the merge conflicts manually and remove the .rej files. - language: fail - files: '.*\.rej$' diff --git a/README.md b/README.md index 50ab3fd..11785c3 100644 --- a/README.md +++ b/README.md @@ -52,13 +52,32 @@ The URL depends on your authentication method: ### Step 3: Customize the template -Before installing the environment, update these files with your project details: +The template ships with a placeholder package name (`myanalysis`) and project +name (`analysis-template`). Rename them in one shot with the included script +(stdlib-only, so run it with plain `python` *before* installing the env): + +```bash +python scripts/rename_package.py myproject +# or set the Jupyter kernel display name explicitly: +python scripts/rename_package.py myproject --display-name "My Project" +``` + +This renames `src/myanalysis/` → `src/myproject/` and updates every reference in +`pyproject.toml`, `pixi.toml` (package + workspace + kernel name), `tests/`, and +the notebooks under `analysis/`. + +Then finish by hand: | File | What to change | |------|----------------| -| `src/myanalysis/` | **Rename this folder** to your project slug (e.g., `src/myproject/`) | -| `pyproject.toml` | Update `name` to match your renamed folder | -| `pixi.toml` | Update `name`, `description`, `authors`, kernel `display-name`, and `myanalysis` → your package name in `[pypi-dependencies]` | +| `pixi.toml` | Update `[workspace]` `description` and `authors` | +| `README.md` | Replace with your own project documentation (Step 6 / later) | + +> Doing it manually instead? The placeholder `myanalysis` appears in +> `pyproject.toml`, the `src/myanalysis/` folder name, `pixi.toml` +> (`[pypi-dependencies]`), `tests/test_basic.py`, and the demo notebook; the +> project name `analysis-template` and the kernel `display-name` live in the +> `pixi.toml` `[tasks]` `install-kernel` command. The script handles all of them. ### Step 4: Set up the environment @@ -100,7 +119,7 @@ git push ## 📊 Start Your Analysis -- **Demo notebook**: Check out `analysis/demo_scRNA_workflow.ipynb` for a complete scRNA-seq workflow example using scanpy's PBMC 3k dataset. +- **Demo notebook**: Check out `analysis/ML-2026-01-27_demo_scRNA_workflow.ipynb` for a complete scRNA-seq workflow example using scanpy's PBMC 3k dataset. - **New notebooks**: Copy `analysis/XX-2026-01-27_sample_notebook.ipynb` as a starting point. Follow the naming convention: `[INITIALS]-[YYYY]-[MM]-[DD]_description.ipynb`. - **Add your data**: Create folders under `data/` and register paths in `src//_constants.py`. - **Replace this README** with your project documentation once you're set up. @@ -213,12 +232,50 @@ pre-commit run --all-files
🖥️ GPU notes -| Platform | PyTorch | JAX | -|----------|---------|-----| -| **macOS** (Apple Silicon) | ✅ MPS acceleration | ❌ CPU only | -| **Linux** (NVIDIA GPU) | ✅ CUDA | ✅ CUDA 12 | +The **default** environment is CPU-only on every platform (on macOS, PyTorch +still uses MPS automatically). This is what `pixi install` and CI use. + +GPU acceleration lives in a separate **`gpu`** environment that you opt into +explicitly on a Linux/CUDA machine (e.g. ETH Euler): + +```bash +pixi install -e gpu # CUDA 12 build of JAX + rapids-singlecell +pixi run -e gpu install-kernel # register a kernel for the gpu env +pixi shell -e gpu # or activate it interactively +``` + +| Environment | PyTorch | JAX | rapids-singlecell | +|-------------|---------|-----|-------------------| +| `default` (all platforms) | ✅ (MPS on macOS) | CPU | ❌ | +| `gpu` (Linux + NVIDIA only) | ✅ CUDA | ✅ CUDA 12 | ✅ | + +> Keeping the GPU stack out of the default environment means CI and CPU-only +> machines don't try to resolve unusable CUDA wheels. See +> [rapids-singlecell](https://rapids-singlecell.readthedocs.io/). + +
+ +
+🔑 Secrets & environment variables + +Store API keys and other secrets in a `.env` file at the repo root. It is +**gitignored** and must never be committed. + +```bash +cp .env.example .env # then fill in your real values +``` + +`.env.example` (tracked, placeholder values only) documents which variables the +project expects. Load them in a notebook or script with, e.g., +[python-dotenv](https://github.com/theskumar/python-dotenv): + +```python +from dotenv import load_dotenv +load_dotenv() +``` -The template auto-configures packages per platform. Linux also gets [rapids-singlecell](https://rapids-singlecell.readthedocs.io/) for GPU-accelerated analysis. +If you ever paste a real key into a tracked file, rotate it immediately in the +provider's dashboard — git history is hard to scrub.
diff --git a/analysis/demo_scRNA_workflow.ipynb b/analysis/ML-2026-01-27_demo_scRNA_workflow.ipynb similarity index 92% rename from analysis/demo_scRNA_workflow.ipynb rename to analysis/ML-2026-01-27_demo_scRNA_workflow.ipynb index ffce349..e93671b 100644 --- a/analysis/demo_scRNA_workflow.ipynb +++ b/analysis/ML-2026-01-27_demo_scRNA_workflow.ipynb @@ -417,7 +417,9 @@ "id": "31", "metadata": {}, "source": [ - "Now we use the downloaded model for annotation. " + "Now we use the downloaded model for annotation.\n", + "\n", + "⚠️ **Input scale matters.** CellTypist's `Immune_All_High` model expects expression that is **normalized to 10,000 counts per cell and log1p-transformed** (the same transform we applied in the preprocessing step). Annotating data on a different scale (e.g. raw counts, or `sc.pp.scale`-d/z-scored values) silently produces wrong labels. To stay robust we rebuild the expected input from the raw `counts` layer rather than assuming `adata.X` is still in that state." ] }, { @@ -427,9 +429,15 @@ "metadata": {}, "outputs": [], "source": [ - "# Load and annotate\n", + "# Annotate on a fresh copy whose .X is guaranteed to be log1p(normalize_total(1e4)),\n", + "# rebuilt from the raw counts — independent of any later transforms on `adata.X`.\n", + "adata_celltypist = adata.copy()\n", + "adata_celltypist.X = adata_celltypist.layers[\"counts\"].copy()\n", + "sc.pp.normalize_total(adata_celltypist, target_sum=1e4)\n", + "sc.pp.log1p(adata_celltypist)\n", + "\n", "model = models.Model.load(model=\"Immune_All_High.pkl\")\n", - "predictions = celltypist.annotate(adata, model=model, majority_voting=True)" + "predictions = celltypist.annotate(adata_celltypist, model=model, majority_voting=True)" ] }, { diff --git a/data/example_dataset/README.md b/data/example_dataset/README.md index d1110bb..8bc566d 100644 --- a/data/example_dataset/README.md +++ b/data/example_dataset/README.md @@ -1,5 +1,6 @@ # Dataset structure - `raw`: Raw state of the data we received. -- `processed`: Processed data. +- `processed`: Processed / intermediate data. +- `resources`: Reference data, gene sets, annotations. - `results`: Any results we compute for this dataset. diff --git a/pixi.lock b/pixi.lock index 2e16a76..048c3ad 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,6 +1,699 @@ version: 6 environments: default: + channels: + - url: https://conda.anaconda.org/conda-forge/ + indexes: + - https://pypi.org/simple + options: + pypi-prerelease-mode: if-necessary-or-explicit + packages: + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/_python_abi3_support-1.0-hd8ed1ab_2.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/attr-2.5.2-h39aace5_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/bzip2-1.0.8-hda65f42_8.conda + - 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-[target.linux-64.pypi-dependencies] -# GPU stack for Linux (CUDA 12) -rapids-singlecell = { version = ">=0.13", extras = ["rapids12"] } -jax = { version = "<0.9.0", extras = ["cuda12"] } - [pypi-dependencies] # Compatibility fix: cuML (rapids dependency) incompatible with sklearn 1.8 # https://github.com/rapidsai/cuml/issues/6426 scikit-learn = "<1.8" +# CPU JAX on all platforms by default (MPS handled automatically by torch on +# macOS). The `gpu` environment overrides this with the CUDA build on Linux. +jax = "<0.9.0" + # Core single-cell stack scanpy = ">=1.10" squidpy = "*" @@ -69,3 +62,21 @@ session-info2 = "*" myanalysis = { path = ".", editable = true } igraph = ">=1.0.0, <2" celltypist = ">=1.7.1, <2" + +# GPU stack — only materialized in the `gpu` environment (Linux + CUDA 12). +# The default environment is CPU-only and is what CI installs; macOS local also +# uses the default. Activate `gpu` explicitly on a Linux/CUDA box (e.g. Euler): +# +# pixi install -e gpu +# pixi run -e gpu install-kernel +[feature.gpu.pypi-options] +extra-index-urls = ["https://pypi.nvidia.com"] + +[feature.gpu.target.linux-64.pypi-dependencies] +# `rapids-cu12` extra pulls cuml/cupy/cudf from pypi.nvidia.com; without it +# rapids-singlecell installs without the GPU libs and silently runs on CPU. +rapids-singlecell = { version = ">=0.15, <0.16", extras = ["rapids-cu12"] } +jax = { version = "<0.9.0", extras = ["cuda12"] } + +[environments] +gpu = ["gpu"] diff --git a/scripts/rename_package.py b/scripts/rename_package.py new file mode 100644 index 0000000..ab10f46 --- /dev/null +++ b/scripts/rename_package.py @@ -0,0 +1,136 @@ +#!/usr/bin/env python3 +"""One-shot renamer for instantiating this template. + +Replaces the placeholder package name ``myanalysis`` and the placeholder +project/kernel name ``analysis-template`` everywhere they appear, and renames +the ``src/myanalysis`` directory. Run it once, right after cloning your new repo from the template and *before* +``pixi install`` (it uses only the standard library, so plain ``python`` works): + + python scripts/rename_package.py myproject + # or, with an explicit Jupyter display name: + python scripts/rename_package.py myproject --display-name "My Project" + +(Also available as ``pixi run rename`` once the environment is installed.) + +``PACKAGE`` must be a valid Python identifier (letters, digits, underscores; +not starting with a digit), e.g. ``myproject`` or ``pbmc_atlas``. The project +slug used for the pixi workspace and the Jupyter kernel is derived from it by +turning underscores into hyphens (``pbmc_atlas`` -> ``pbmc-atlas``). + +The script is intentionally dependency-free (stdlib only) so it runs before the +environment is installed. It does NOT touch README.md (you're meant to replace +that with your own project docs) or .env.example. +""" + +from __future__ import annotations + +import argparse +import re +import sys +from pathlib import Path + +OLD_PACKAGE = "myanalysis" +OLD_PROJECT = "analysis-template" +OLD_DISPLAY = "Analysis Template (Pixi)" + +REPO_ROOT = Path(__file__).resolve().parents[1] + +# Files in which to replace the package name (whole-word) and project slug. +TARGET_FILES = [ + "pyproject.toml", + "pixi.toml", + "tests/test_basic.py", +] +# Notebooks are scanned dynamically so new ones are picked up too. +NOTEBOOK_GLOB = "analysis/*.ipynb" + + +def _fail(msg: str) -> None: + sys.exit(f"error: {msg}") + + +def replace_in_file(path: Path, replacements: list[tuple[str, str]]) -> bool: + """Apply (pattern, repl) regex substitutions to a file. Returns True if changed.""" + if not path.exists(): + return False + original = path.read_text() + text = original + for pattern, repl in replacements: + text = re.sub(pattern, repl, text) + if text != original: + path.write_text(text) + return True + return False + + +def main() -> None: + parser = argparse.ArgumentParser(description="Rename the template package/project in place.") + parser.add_argument("package", help="New package import name (valid Python identifier, e.g. 'myproject').") + parser.add_argument( + "--display-name", + default=None, + help="Jupyter kernel display name (default: derived from the package name).", + ) + args = parser.parse_args() + + new_package = args.package + if not new_package.isidentifier(): + _fail(f"{new_package!r} is not a valid Python identifier (use letters, digits, underscores).") + if new_package == OLD_PACKAGE: + _fail(f"the new name equals the placeholder {OLD_PACKAGE!r}; nothing to do.") + + new_project = new_package.replace("_", "-") + new_display = args.display_name or f"{new_package.replace('_', ' ').title()} (Pixi)" + + src_old = REPO_ROOT / "src" / OLD_PACKAGE + src_new = REPO_ROOT / "src" / new_package + if not src_old.is_dir(): + _fail( + f"{src_old.relative_to(REPO_ROOT)} not found. The template may already be renamed " + "(this script is meant to run once on a fresh clone)." + ) + if src_new.exists(): + _fail(f"{src_new.relative_to(REPO_ROOT)} already exists; refusing to overwrite.") + + # Whole-word replacements so we never touch substrings of other identifiers. + replacements = [ + (rf"\b{re.escape(OLD_PACKAGE)}\b", new_package), + (re.escape(OLD_PROJECT), new_project), + (re.escape(OLD_DISPLAY), new_display), + ] + + changed: list[str] = [] + for rel in TARGET_FILES: + if replace_in_file(REPO_ROOT / rel, replacements): + changed.append(rel) + # The package's own sources (e.g. `version("myanalysis")` in __init__.py) — + # process these before renaming the directory, while the old path is valid. + for py in sorted(src_old.rglob("*.py")): + if replace_in_file(py, replacements): + changed.append(str(py.relative_to(REPO_ROOT))) + for nb in sorted(REPO_ROOT.glob(NOTEBOOK_GLOB)): + if replace_in_file(nb, replacements): + changed.append(str(nb.relative_to(REPO_ROOT))) + + # Rename the package directory last, after its references are updated. + src_old.rename(src_new) + changed.append(f"src/{OLD_PACKAGE}/ -> src/{new_package}/") + + print(f"Renamed package '{OLD_PACKAGE}' -> '{new_package}'") + print(f"Project/kernel slug '{OLD_PROJECT}' -> '{new_project}'") + print(f"Kernel display name -> '{new_display}'") + print("\nChanged:") + for c in changed: + print(f" - {c}") + print( + "\nNext steps:\n" + " 1. Review the diff (git diff / git status).\n" + " 2. Update the [workspace] description and authors in pixi.toml.\n" + " 3. Replace README.md with your own project docs.\n" + " 4. pixi install && pixi run install-hooks && pixi run install-kernel\n" + " 5. pixi run test" + ) + + +if __name__ == "__main__": + main() diff --git a/src/myanalysis/__init__.py b/src/myanalysis/__init__.py index 9b44508..a336f31 100644 --- a/src/myanalysis/__init__.py +++ b/src/myanalysis/__init__.py @@ -1,7 +1,7 @@ from importlib.metadata import version -from ._constants import FilePaths +from ._constants import DatasetPaths, FilePaths from .plotting import qc_violin -__all__ = ["FilePaths", "qc_violin"] +__all__ = ["DatasetPaths", "FilePaths", "qc_violin"] __version__ = version("myanalysis") diff --git a/src/myanalysis/_constants.py b/src/myanalysis/_constants.py index 4eef26c..ac69cd6 100644 --- a/src/myanalysis/_constants.py +++ b/src/myanalysis/_constants.py @@ -1,13 +1,77 @@ +"""Project-wide path constants for notebooks and scripts.""" + +from __future__ import annotations + +from dataclasses import dataclass from pathlib import Path +# Files that mark the repository root, searched for upward from this module. +_ROOT_MARKERS = ("pixi.toml", ".git") + + +def _find_root(start: Path) -> Path: + """Locate the repo root by walking upward until a marker file is found. + + Falls back to the fixed ``src//`` layout (three levels up) when no + marker is present, e.g. for a non-editable installed copy. + """ + for parent in (start, *start.parents): + if any((parent / marker).exists() for marker in _ROOT_MARKERS): + return parent + return start.parents[2] + + +@dataclass(frozen=True) +class DatasetPaths: + """Standard subfolders for a single dataset (``data//``).""" + + root: Path + + @property + def raw(self) -> Path: + """Original, unmodified input data.""" + return self.root / "raw" + + @property + def processed(self) -> Path: + """Preprocessed / intermediate data.""" + return self.root / "processed" + + @property + def resources(self) -> Path: + """Reference data, gene sets, annotations.""" + return self.root / "resources" + + @property + def results(self) -> Path: + """Analysis outputs (tables, exported objects).""" + return self.root / "results" + + def create(self) -> DatasetPaths: + """Create all standard subfolders (idempotent). Returns ``self``.""" + for path in (self.raw, self.processed, self.resources, self.results): + path.mkdir(parents=True, exist_ok=True) + return self + class FilePaths: """Project-wide paths for notebooks and scripts.""" - ROOT = Path(__file__).parents[2].resolve() + ROOT = _find_root(Path(__file__).resolve()) DATA = ROOT / "data" FIGURES = ROOT / "figures" - # Example dataset layout; customize per project + # The bundled example dataset; customize / add your own via `dataset()`. EXAMPLE_DATASET = DATA / "example_dataset" + + @classmethod + def dataset(cls, name: str) -> DatasetPaths: + """Return the standard raw/processed/resources/results paths for a dataset. + + Examples + -------- + >>> paths = FilePaths.dataset("pbmc3k").create() + >>> paths.processed / "adata.h5ad" # doctest: +SKIP + """ + return DatasetPaths(cls.DATA / name) diff --git a/src/myanalysis/plotting.py b/src/myanalysis/plotting.py index 690883d..98f33a9 100644 --- a/src/myanalysis/plotting.py +++ b/src/myanalysis/plotting.py @@ -4,9 +4,12 @@ with project-specific defaults and styling. """ +from pathlib import Path + import matplotlib.pyplot as plt import scanpy as sc from anndata import AnnData +from matplotlib.figure import Figure def qc_violin( @@ -14,8 +17,8 @@ def qc_violin( *, groupby: str | None = None, figsize: tuple[float, float] = (10, 3), - save: str | None = None, -) -> plt.Figure: + save: str | Path | None = None, +) -> Figure: """Plot QC metrics as violin plots with consistent styling. Parameters @@ -31,7 +34,8 @@ def qc_violin( Returns ------- - matplotlib Figure object. + Figure + The matplotlib figure containing the violin plots. """ qc_vars = ["n_genes_by_counts", "total_counts", "pct_counts_mt"] available = [v for v in qc_vars if v in adata.obs.columns] @@ -48,7 +52,7 @@ def qc_violin( sc.pl.violin(adata, var, groupby=groupby, ax=ax, show=False) ax.set_title(var.replace("_", " ").title()) - plt.tight_layout() + fig.tight_layout() if save is not None: fig.savefig(save, dpi=150, bbox_inches="tight") diff --git a/tests/test_basic.py b/tests/test_basic.py index 8d22a5a..d4a4c20 100644 --- a/tests/test_basic.py +++ b/tests/test_basic.py @@ -1,31 +1,39 @@ import anndata as ad +import matplotlib import numpy as np import pytest +from matplotlib.figure import Figure import myanalysis from myanalysis import FilePaths, qc_violin +# Headless backend so plotting works in CI. +matplotlib.use("Agg") + def test_package_has_version(): assert myanalysis.__version__ is not None -def test_filepaths_root_exists(): - """Verify the project root is correctly resolved.""" - assert FilePaths.ROOT.exists() +def test_filepaths(): + """Project root resolves, and the dataset accessor builds standard subpaths.""" assert (FilePaths.ROOT / "pixi.toml").exists() + ds = FilePaths.dataset("example_dataset") + assert ds.raw == FilePaths.DATA / "example_dataset" / "raw" -def test_filepaths_directories(): - """Verify standard directories are defined and accessible.""" - assert FilePaths.DATA.parent == FilePaths.ROOT - assert FilePaths.FIGURES.parent == FilePaths.ROOT +def test_qc_violin(): + """qc_violin returns a matplotlib Figure for an AnnData with QC metrics.""" + rng = np.random.default_rng(0) + adata = ad.AnnData(rng.random((20, 5))) + for metric in ("n_genes_by_counts", "total_counts", "pct_counts_mt"): + adata.obs[metric] = rng.random(20) + assert isinstance(qc_violin(adata), Figure) -def test_qc_violin_missing_metrics(): - """Verify qc_violin raises informative error when QC metrics are missing.""" - # Create minimal AnnData without QC metrics - adata = ad.AnnData(np.random.rand(10, 5)) +def test_qc_violin_missing_metrics(): + """qc_violin raises an informative error when QC metrics are missing.""" + adata = ad.AnnData(np.random.default_rng(0).random((10, 5))) with pytest.raises(ValueError, match="No QC metrics found"): qc_violin(adata)