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from __future__ import annotations
import warnings
from contextlib import nullcontext
from typing import TYPE_CHECKING, Literal
import numpy as np
import pytest
from anndata import AnnData
from anndata.tests import helpers
from anndata.tests.helpers import assert_equal
from packaging.version import Version
from scipy import sparse
import scanpy as sc
from scanpy._compat import CSBase, DaskArray, pkg_version
from scanpy._utils import get_literal_vals
from scanpy.preprocessing._pca import SvdSolver as SvdSolverSupported
from scanpy.preprocessing._pca._dask import _cov_sparse_dask
from testing.scanpy import _helpers
from testing.scanpy._helpers.data import pbmc3k_normalized
from testing.scanpy._pytest.marks import needs
from testing.scanpy._pytest.params import ARRAY_TYPES as ARRAY_TYPES_ALL
from testing.scanpy._pytest.params import param_with
if TYPE_CHECKING:
from collections.abc import Callable, Generator
from anndata.typing import ArrayDataStructureType
ArrayType = Callable[[np.ndarray], ArrayDataStructureType]
A_list = np.array([
[0, 0, 7, 0, 0],
[8, 5, 0, 2, 0],
[6, 0, 0, 2, 5],
[0, 0, 0, 1, 0],
[8, 8, 2, 1, 0],
[0, 0, 0, 4, 5],
])
A_pca = np.array([
[-4.4783009, 5.55508466, 1.73111572, -0.06029139, 0.17292555],
[5.4855141, -0.42651191, -0.74776055, -0.74532146, 0.74633582],
[0.01161428, -4.0156662, 2.37252748, -1.33122372, -0.29044446],
[-3.61934397, 0.48525412, -2.96861931, -1.16312545, -0.33230607],
[7.14050048, 1.86330409, -0.05786325, 1.25045782, -0.50213107],
[-4.53998399, -3.46146476, -0.32940009, 2.04950419, 0.20562023],
])
A_svd = np.array([
[-0.77034038, -2.00750922, 6.64603489, -0.39669256, -0.22212097],
[-9.47135856, -0.6326006, -1.33787112, -0.24894361, -1.02044665],
[-5.90007339, 4.99658727, 0.70712592, -2.15188849, 0.30430008],
[-0.19132409, 0.42172251, 0.11169531, 0.50977966, -0.71637566],
[-11.1286238, -2.73045559, 0.08040596, 1.06850585, 0.74173764],
[-1.50180389, 5.56886849, 1.64034442, 2.24476032, -0.05109001],
])
# These are array types which are expected to work with the current PCA implementation.
VALID_ARRAY_TYPES = [
param_with(
at,
marks=[needs.dask_ml] if at.id == "dask_array_dense-1d_chunked" else [],
)
for at in ARRAY_TYPES_ALL
if at.id
not in {
"dask_array_dense",
"dask_array_sparse",
"dask_array_sparse-1d_chunked-csc_array",
"dask_array_sparse-1d_chunked-csc_matrix",
}
]
@pytest.fixture(params=VALID_ARRAY_TYPES)
def array_type(request: pytest.FixtureRequest) -> ArrayType:
return request.param
SVDSolverDeprecated = Literal["lobpcg"]
SVDSolver = SvdSolverSupported | SVDSolverDeprecated
SKLEARN_ADDITIONAL: frozenset[SvdSolverSupported] = frozenset(
{"covariance_eigh"} if pkg_version("scikit-learn") >= Version("1.5") else ()
)
def gen_pca_params(
*,
array_type: ArrayType,
svd_solver_type: Literal["valid", "invalid"] | None,
zero_center: bool,
id: str,
) -> Generator[tuple[SVDSolver | None, str | None, str | None], None, None]:
if "dask" in id and "1d_chunked" not in id:
xfail_reason = "dask without 1d chunking scheme not supported"
yield None, None, xfail_reason
return
if "dask_array_sparse-1d_chunked" in id and not zero_center:
xfail_reason = "Sparse-in-dask with zero_center=False not implemented yet"
yield None, None, xfail_reason
return
if "dask_array_sparse-1d_chunked-csc" in id:
xfail_reason = "Sparse-in-dask with csc blocks not implemented yet"
yield None, None, xfail_reason
return
if svd_solver_type is None:
yield None, None, None
return
svd_solvers, warn_pat_expected = possible_solvers(
array_type=array_type,
svd_solver_type=svd_solver_type,
zero_center=zero_center,
id=id,
)
# sorted to prevent https://github.com/pytest-dev/pytest-xdist/issues/432
for svd_solver in sorted(svd_solvers):
# explicit check for special case
if (
isinstance(array_type, type)
and issubclass(array_type, CSBase)
and zero_center
and svd_solver == "lobpcg"
):
pat = r"legacy code"
else:
pat = warn_pat_expected
yield (svd_solver, pat, None)
def possible_solvers(
*,
array_type: ArrayType,
svd_solver_type: Literal["valid", "invalid"],
zero_center: bool,
id: str,
) -> tuple[set[SVDSolver], str | None]:
all_svd_solvers = get_literal_vals(SVDSolver)
svd_solvers: set[SVDSolver]
match array_type, zero_center:
case (dc, True) if id == "dask_array_dense-1d_chunked":
svd_solvers = {"auto", "full", "tsqr", "randomized", "covariance_eigh"}
case (dc, False) if id == "dask_array_dense-1d_chunked":
svd_solvers = {"tsqr", "randomized"}
case (dc, True) if (
# See https://github.com/scverse/scanpy/blob/216b21d91312b899e939db9636d9ab20e7c29d77/src/testing/scanpy/_pytest/params.py#L88-L103
# for why we need two checks (i.e., before and after allowing CSC matrices)
"dask_array_sparse-1d_chunked-csr" in id
or id == "dask_array_sparse-1d_chunked"
):
svd_solvers = {"covariance_eigh"}
case (type() as dc, True) if issubclass(dc, CSBase):
svd_solvers = {"arpack"} | SKLEARN_ADDITIONAL
case (type() as dc, False) if issubclass(dc, CSBase):
svd_solvers = {"arpack", "randomized"}
case (helpers.asarray, True):
svd_solvers = {"auto", "full", "arpack", "randomized"} | SKLEARN_ADDITIONAL
case (helpers.asarray, False):
svd_solvers = {"arpack", "randomized"}
case _:
pytest.fail(f"Unknown {array_type=} ({zero_center=}) ({id=})")
if svd_solver_type == "invalid":
svd_solvers = all_svd_solvers - svd_solvers
warn_pat_expected = r"Ignoring svd_solver"
elif svd_solver_type == "valid":
warn_pat_expected = None
else:
pytest.fail(f"Unknown {svd_solver_type=}")
return svd_solvers, warn_pat_expected
@pytest.mark.parametrize(
("array_type", "zero_center", "svd_solver", "warn_pat_expected"),
[
pytest.param(
array_type.values[0],
zero_center,
svd_solver,
warn_pat_expected,
marks=(
array_type.marks
if xfail_reason is None
else [pytest.mark.xfail(reason=xfail_reason)]
),
id=(
f"{array_type.id}-{'zero_center' if zero_center else 'no_zero_center'}-"
f"{svd_solver or svd_solver_type}-{'xfail' if xfail_reason else warn_pat_expected}"
),
)
for array_type in VALID_ARRAY_TYPES
for zero_center in [True, False]
for svd_solver_type in [None, "valid", "invalid"]
for svd_solver, warn_pat_expected, xfail_reason in gen_pca_params(
id=array_type.id,
array_type=array_type.values[0],
zero_center=zero_center,
svd_solver_type=svd_solver_type,
)
],
)
def test_pca_warnings(
*,
array_type: ArrayType,
zero_center: bool,
svd_solver: SVDSolver,
warn_pat_expected: str | None,
):
a = array_type(A_list).astype("float32")
adata = AnnData(a)
if warn_pat_expected is not None:
with pytest.warns((UserWarning, FutureWarning), match=warn_pat_expected): # noqa: PT031
warnings.filterwarnings(
"ignore", r".*Using a dense eigensolver instead of LOBPCG", UserWarning
)
sc.pp.pca(adata, svd_solver=svd_solver, zero_center=zero_center)
return
warnings.simplefilter("error")
sc.pp.pca(adata, svd_solver=svd_solver, zero_center=zero_center)
def test_pca_transform(array_type):
adata = AnnData(array_type(A_list).astype("float32"))
a_pca_abs = np.abs(A_pca)
warnings.filterwarnings("error")
sc.pp.pca(adata, n_comps=4, zero_center=True, dtype="float64")
adata = adata.to_memory()
assert np.linalg.norm(a_pca_abs[:, :4] - np.abs(adata.obsm["X_pca"])) < 2e-05
def test_pca_transform_randomized(array_type):
adata = AnnData(array_type(A_list).astype("float32"))
a_pca_abs = np.abs(A_pca)
warnings.filterwarnings("error")
if isinstance(adata.X, DaskArray) and isinstance(adata.X._meta, CSBase):
patterns = (
r"Ignoring random_state=14 when using a sparse dask array",
r"Ignoring svd_solver='randomized' when using a sparse dask array",
)
ctx = _helpers.MultiContext(
*(pytest.warns(UserWarning, match=pattern) for pattern in patterns)
)
elif isinstance(adata.X, CSBase):
ctx = pytest.warns(UserWarning, match=r"Ignoring.*'randomized")
else:
ctx = nullcontext()
with ctx:
sc.pp.pca(
adata,
n_comps=4,
zero_center=True,
svd_solver="randomized",
dtype="float64",
random_state=14,
)
assert np.linalg.norm(a_pca_abs[:, :4] - np.abs(adata.obsm["X_pca"])) < 2e-05
def test_pca_transform_no_zero_center(request: pytest.FixtureRequest, array_type):
adata = AnnData(array_type(A_list).astype("float32"))
a_svd_abs = np.abs(A_svd)
if isinstance(adata.X, DaskArray) and isinstance(adata.X._meta, CSBase):
reason = "TruncatedSVD is not supported for sparse Dask yet"
request.applymarker(pytest.mark.xfail(reason=reason))
warnings.filterwarnings("error")
sc.pp.pca(adata, n_comps=4, zero_center=False, dtype="float64", random_state=14)
assert np.linalg.norm(a_svd_abs[:, :4] - np.abs(adata.obsm["X_pca"])) < 2e-05
def test_pca_shapes():
"""Tests that n_comps behaves correctly.
See <https://github.com/scverse/scanpy/issues/1051>
"""
adata = AnnData(np.random.randn(30, 20))
sc.pp.pca(adata)
assert adata.obsm["X_pca"].shape == (30, 19)
adata = AnnData(np.random.randn(20, 30))
sc.pp.pca(adata)
assert adata.obsm["X_pca"].shape == (20, 19)
with pytest.raises(
ValueError,
match=r"n_components=100 must be between 1 and.*20 with svd_solver='arpack'",
):
sc.pp.pca(adata, n_comps=100)
@pytest.mark.parametrize(
("key_added", "keys_expected"),
[
pytest.param(None, ("X_pca", "PCs", "pca"), id="None"),
pytest.param("custom_key", ("custom_key",) * 3, id="custom_key"),
],
)
def test_pca_sparse(key_added: str | None, keys_expected: tuple[str, str, str]):
"""Tests implicitly centered pca on sparse arrays.
Checks if it returns equivalent results to explicit centering on dense arrays.
"""
pbmc = pbmc3k_normalized()[:200].copy()
pbmc_dense = pbmc.copy()
pbmc_dense.X = pbmc_dense.X.toarray()
implicit = sc.pp.pca(pbmc, dtype=np.float64, copy=True)
explicit = sc.pp.pca(pbmc_dense, dtype=np.float64, key_added=key_added, copy=True)
key_obsm, key_varm, key_uns = keys_expected
np.testing.assert_allclose(
implicit.uns["pca"]["variance"], explicit.uns[key_uns]["variance"]
)
np.testing.assert_allclose(
implicit.uns["pca"]["variance_ratio"], explicit.uns[key_uns]["variance_ratio"]
)
np.testing.assert_allclose(implicit.obsm["X_pca"], explicit.obsm[key_obsm])
np.testing.assert_allclose(implicit.varm["PCs"], explicit.varm[key_varm])
def test_pca_reproducible(array_type):
pbmc = pbmc3k_normalized()
pbmc.X = array_type(pbmc.X)
with (
pytest.warns(UserWarning, match=r"Ignoring random_state.*sparse dask array")
if isinstance(pbmc.X, DaskArray) and isinstance(pbmc.X._meta, CSBase)
else nullcontext()
):
a = sc.pp.pca(pbmc, copy=True, dtype=np.float64, random_state=42)
b = sc.pp.pca(pbmc, copy=True, dtype=np.float64, random_state=42)
c = sc.pp.pca(pbmc, copy=True, dtype=np.float64, random_state=0)
assert_equal(a, b)
# Test that changing random seed changes result
# Does not show up reliably with 32 bit computation
# sparse-in-dask doesn’t use a random seed, so it also doesn’t work there.
if not (isinstance(pbmc.X, DaskArray) and isinstance(pbmc.X._meta, CSBase)):
a, c = map(AnnData.to_memory, [a, c])
assert not np.array_equal(a.obsm["X_pca"], c.obsm["X_pca"])
def test_pca_chunked() -> None:
"""Tests that chunked PCA is equivalent to default PCA.
See also <https://github.com/scverse/scanpy/issues/1590>
"""
# Subsetting for speed of test
pbmc_full = pbmc3k_normalized()
pbmc = pbmc_full[::6].copy()
pbmc.X = pbmc.X.astype(np.float64)
chunked = sc.pp.pca(pbmc_full, chunked=True, copy=True)
default = sc.pp.pca(pbmc_full, copy=True)
# Taking absolute value since sometimes dimensions are flipped
rtol = 1e-6
np.testing.assert_allclose(
np.abs(chunked.obsm["X_pca"]), np.abs(default.obsm["X_pca"]), rtol=rtol
)
np.testing.assert_allclose(
np.abs(chunked.varm["PCs"]), np.abs(default.varm["PCs"]), rtol=rtol
)
np.testing.assert_allclose(
np.abs(chunked.uns["pca"]["variance"]),
np.abs(default.uns["pca"]["variance"]),
rtol=rtol,
)
np.testing.assert_allclose(
np.abs(chunked.uns["pca"]["variance_ratio"]),
np.abs(default.uns["pca"]["variance_ratio"]),
rtol=rtol,
)
def test_pca_n_pcs():
"""Tests that the n_pcs parameter also works for representations not called "X_pca"."""
pbmc = pbmc3k_normalized()
sc.pp.pca(pbmc, dtype=np.float64)
pbmc.obsm["X_pca_test"] = pbmc.obsm["X_pca"]
original = sc.pp.neighbors(pbmc, n_pcs=5, use_rep="X_pca", copy=True)
renamed = sc.pp.neighbors(pbmc, n_pcs=5, use_rep="X_pca_test", copy=True)
assert np.allclose(original.obsm["X_pca"], renamed.obsm["X_pca_test"])
assert np.allclose(
original.obsp["distances"].toarray(), renamed.obsp["distances"].toarray()
)
# We use all possible array types here since this error should be raised before
# PCA can realize that it got a Dask array
@pytest.mark.parametrize("array_type", ARRAY_TYPES_ALL)
def test_mask_highly_var_error(array_type):
"""Check if use_highly_variable=True throws an error if the annotation is missing."""
adata = AnnData(array_type(A_list).astype("float32"))
with (
pytest.warns(
FutureWarning,
match=r"Argument `use_highly_variable` is deprecated, consider using the mask argument\.",
),
pytest.raises(
ValueError,
match=r"Did not find `adata\.var\['highly_variable'\]`\.",
),
):
sc.pp.pca(adata, use_highly_variable=True)
def test_mask_length_error():
"""Check error for n_obs / mask length mismatch."""
adata = AnnData(A_list)
mask_var = _helpers.random_mask(adata.shape[1] + 1)
with pytest.raises(
ValueError, match=r"The shape of the mask do not match the data\."
):
sc.pp.pca(adata, mask_var=mask_var, copy=True)
@pytest.mark.parametrize("mask_type", ["highly_variable", "array"])
def test_obsm_mask_error(mask_type: Literal["highly_variable", "array"]) -> None:
"""Check that trying to use mask_var with obsm raises an error."""
adata = AnnData(A_list)
mask_var = (
_helpers.random_mask(adata.shape[1]) if mask_type == "array" else mask_type
)
with pytest.raises(
ValueError, match=r"Argument `mask_var` is incompatible with `obsm`."
):
sc.pp.pca(adata, mask_var=mask_var, obsm="X_pca", copy=True)
def test_mask_var_argument_equivalence(float_dtype, array_type):
"""Test if pca result is equal when given mask as boolarray vs string."""
adata_base = AnnData(array_type(np.random.random((100, 10))).astype(float_dtype))
mask_var = _helpers.random_mask(adata_base.shape[1])
adata = adata_base.copy()
sc.pp.pca(adata, mask_var=mask_var, dtype=float_dtype)
adata_w_mask = adata_base.copy()
adata_w_mask.var["mask"] = mask_var
sc.pp.pca(adata_w_mask, mask_var="mask", dtype=float_dtype)
adata, adata_w_mask = map(AnnData.to_memory, [adata, adata_w_mask])
assert np.allclose(
adata.X.toarray() if isinstance(adata.X, CSBase) else adata.X,
adata_w_mask.X.toarray()
if isinstance(adata_w_mask.X, CSBase)
else adata_w_mask.X,
)
def test_mask(request: pytest.FixtureRequest, array_type):
adata = sc.datasets.blobs(n_variables=10, n_centers=3, n_observations=100)
adata.X = array_type(adata.X)
if isinstance(adata.X, DaskArray):
reason = "TODO: Dask arrays are not supported"
request.applymarker(pytest.mark.xfail(reason=reason))
mask_var = _helpers.random_mask(adata.shape[1])
adata_masked = adata[:, mask_var].copy()
sc.pp.pca(adata, mask_var=mask_var)
sc.pp.pca(adata_masked)
masked_var_loadings = adata.varm["PCs"][~mask_var]
np.testing.assert_equal(masked_var_loadings, np.zeros_like(masked_var_loadings))
np.testing.assert_equal(adata.obsm["X_pca"], adata_masked.obsm["X_pca"])
# There are slight difference based on whether the matrix was column or row major
np.testing.assert_allclose(
adata.varm["PCs"][mask_var], adata_masked.varm["PCs"], rtol=1e-11
)
def test_mask_defaults(array_type, float_dtype):
"""Test if PCA behavior in relation to highly variable genes.
1. That it’s equal withwithout and with – but mask is None
2. If pca takes highly variable as mask as default
"""
a = array_type(A_list).astype("float64")
adata = AnnData(a)
without_var = sc.pp.pca(adata, copy=True, dtype=float_dtype)
rng = np.random.default_rng(8)
mask = _helpers.random_mask(adata.shape[1], rng=rng)
adata.var["highly_variable"] = mask
with_var = sc.pp.pca(adata, copy=True, dtype=float_dtype)
assert without_var.uns["pca"]["params"]["mask_var"] is None
assert with_var.uns["pca"]["params"]["mask_var"] == "highly_variable"
without_var, with_var = map(AnnData.to_memory, [without_var, with_var])
assert not np.array_equal(without_var.obsm["X_pca"], with_var.obsm["X_pca"])
with_no_mask = sc.pp.pca(adata, mask_var=None, copy=True, dtype=float_dtype)
with_no_mask = with_no_mask.to_memory()
assert np.array_equal(without_var.obsm["X_pca"], with_no_mask.obsm["X_pca"])
@pytest.mark.parametrize("rep", ["layer", "obsm"])
def test_pca_rep(rep: Literal["layer", "obsm"]) -> None:
"""Tests that layers works the same way as `X`."""
adata = pbmc3k_normalized()[:200].copy()
rep_adata = adata.copy()
if rep == "layer":
rep_adata.layers["counts"] = adata.X.copy()
elif rep == "obsm":
# make sure `rep_adata.obsm` has a different shape from `rep_adata`,
# so code can’t accidentally use `.var{,m,p}`
rep_adata.obsm["counts"] = adata.X.copy()[:, :100]
adata = adata[:, :100].copy()
else:
pytest.fail(f"Unknown {rep=}")
del rep_adata.X
sc.pp.pca(adata, mask_var=None)
sc.pp.pca(rep_adata, **{rep: "counts"}, mask_var=None)
assert rep_adata.uns["pca"]["params"][rep] == "counts"
assert rep not in adata.uns["pca"]["params"]
np.testing.assert_equal(
adata.uns["pca"]["variance"], rep_adata.uns["pca"]["variance"]
)
np.testing.assert_equal(
adata.uns["pca"]["variance_ratio"], rep_adata.uns["pca"]["variance_ratio"]
)
np.testing.assert_equal(adata.obsm["X_pca"], rep_adata.obsm["X_pca"])
pcs = (
rep_adata.varm["PCs"] if rep == "layer" else rep_adata.uns["pca"]["components"]
)
np.testing.assert_equal(adata.varm["PCs"], pcs)
@pytest.mark.skipif(
pkg_version("scikit-learn") < Version("1.5"),
reason="covariance_eigh added in scikit-learn 1.5",
)
@needs.dask
@pytest.mark.parametrize(
"other_array_type",
[
pytest.param(lambda x: x.toarray(), id="dense"),
*(
pytest.param(at.values[0], id=at.id)
for at in VALID_ARRAY_TYPES
if "1d_chunked" in at.id
),
],
)
def test_covariance_eigh_impls(other_array_type):
warnings.filterwarnings("error")
adata_sparse_mem = pbmc3k_normalized()[:200, :100].copy()
adata_other = adata_sparse_mem.copy()
adata_other.X = other_array_type(adata_other.X)
sc.pp.pca(adata_sparse_mem, svd_solver="covariance_eigh")
sc.pp.pca(adata_other, svd_solver="covariance_eigh")
adata_other.to_memory()
np.testing.assert_allclose(
np.abs(adata_sparse_mem.obsm["X_pca"]), np.abs(adata_other.obsm["X_pca"])
)
@needs.dask
@pytest.mark.parametrize(
("msg_re", "op"),
[
(
r"Only sparse dask arrays with CSR-meta",
lambda a: a.map_blocks(
sparse.csc_matrix, # noqa: TID251
meta=sparse.csc_matrix(np.array([])), # noqa: TID251
),
),
(r"Only dask arrays with chunking", lambda a: a.rechunk((a.shape[0], 100))),
(
r"Only dask arrays with chunking",
lambda a: a.map_blocks(np.array, meta=np.array([])).rechunk((
a.shape[0],
100,
)),
),
],
ids=["as-csc", "bad-chunking", "bad-chunking-dense"],
)
def test_sparse_dask_input_errors(msg_re: str, op: Callable[[DaskArray], DaskArray]):
adata_sparse = pbmc3k_normalized()
adata_sparse.X = op(
next(
at.values[0]
for at in VALID_ARRAY_TYPES
if "dask_array_sparse-1d_chunked" in at.id
)(adata_sparse.X)
)
with pytest.raises(ValueError, match=msg_re):
sc.pp.pca(adata_sparse, svd_solver="covariance_eigh")
@needs.dask
@pytest.mark.parametrize(
("dtype", "dtype_arg", "rtol"),
[
pytest.param(np.float32, None, 1e-5, id="float32"),
pytest.param(np.float32, np.float64, None, id="float32-float64"),
pytest.param(np.float64, None, None, id="float64"),
pytest.param(np.int64, None, None, id="int64"),
],
)
def test_cov_sparse_dask(dtype, dtype_arg, rtol):
x_arr = A_list.astype(dtype)
x = next(
at.values[0]
for at in VALID_ARRAY_TYPES
if "dask_array_sparse-1d_chunked" in at.id
)(x_arr)
cov, gram, mean = _cov_sparse_dask(x, return_gram=True, dtype=dtype_arg)
np.testing.assert_allclose(mean, np.mean(x_arr, axis=0))
np.testing.assert_allclose(gram, (x_arr.T @ x_arr) / x.shape[0])
tol_args = dict(rtol=rtol) if rtol is not None else {}
np.testing.assert_allclose(cov, np.cov(x_arr, rowvar=False, bias=True), **tol_args)