Add cupy support + CI (#1066)

* Add GPU CI Signed-off-by: zethson <[email protected]> * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Add draft of Test action Signed-off-by: zethson <[email protected]> * Remove python specification Signed-off-by: zethson <[email protected]> * Switch to mamba Signed-off-by: zethson <[email protected]> * Add shell check Co-authored-by: Isaac Virshup <[email protected]> * Switch to mamba Signed-off-by: zethson <[email protected]> * micromamba list Signed-off-by: zethson <[email protected]> * Add shell Signed-off-by: zethson <[email protected]> * Add environment-name Signed-off-by: zethson <[email protected]> * rename environment-name Signed-off-by: zethson <[email protected]> * specify python * Remove env name * Don't make a shell * add env name * Get git info so version is specified right * proper cirun label * Add gpu mark, --only-gpu argument * Start tests * Add gpu tests to ci * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Better lazy importing * Fix test skipping * Views * Update conftest * Basic concatenation support + bedtime * `.raw` copys from VRAM to RAM (#1078) * `.raw` copys from VRAM to RAM * Update anndata/_core/raw.py Co-authored-by: Isaac Virshup <[email protected]> * Update anndata/_core/raw.py Co-authored-by: Isaac Virshup <[email protected]> * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Update anndata/_core/raw.py Co-authored-by: Isaac Virshup <[email protected]> --------- Co-authored-by: Isaac Virshup <[email protected]> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> * Better gpu test * Deduplicate some test params * Support IO * Fixes related to cupy/cupy#7757 * coverage * Cancel jobs if new commits are pushed + whitespace to trigger precomit * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Update GPU CI name + paralellize GPU CI * Simplify pytest setup * Fix typo * Release note * Change run rules for GPU CI --------- Signed-off-by: zethson <[email protected]> Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Isaac Virshup <[email protected]> Co-authored-by: Severin Dicks <[email protected]> Co-authored-by: Philipp A <[email protected]>
scverse · Jul 31, 2023 · 8b1a7e4 · 8b1a7e4
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Showing 17 changed files with 562 additions and 70 deletions.
diff --git a/.cirun.yml b/.cirun.yml
@@ -0,0 +1,9 @@
+runners:
+  - name: aws-gpu-runner
+    cloud: aws
+    instance_type: g4dn.xlarge
+    machine_image: ami-0678adbdcb4c3a662
+    preemptible: false
+    workflow: .github/workflows/test-gpu.yml
+    labels:
+      - cirun-aws-gpu
diff --git a/.github/workflows/test-gpu.yml b/.github/workflows/test-gpu.yml
@@ -0,0 +1,54 @@
+name: AWS GPU
+
+on:
+  push:
+    branches: [main]
+  workflow_dispatch:
+
+# Cancel the job if new commits are pushed
+# https://stackoverflow.com/questions/66335225/how-to-cancel-previous-runs-in-the-pr-when-you-push-new-commitsupdate-the-curre
+concurrency:
+  group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
+  cancel-in-progress: true
+
+jobs:
+  test:
+    runs-on: "cirun-aws-gpu--${{ github.run_id }}"
+    defaults:
+      run:
+        shell: bash -el {0}
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          fetch-depth: 0
+
+      - name: Nvidia SMI sanity check
+        run: nvidia-smi
+
+      - uses: mamba-org/setup-micromamba@v1
+        with:
+          micromamba-version: "1.3.1-0"
+          environment-name: anndata-gpu-ci
+          create-args: >-
+            python=3.10
+            cupy
+            numba
+            pytest
+            pytest-cov
+            pytest-xdist
+          init-shell: >-
+            bash
+          generate-run-shell: false
+
+      - name: Install AnnData
+        run: pip install .[dev,test,gpu]
+
+      - name: Mamba list
+        run: micromamba list
+
+      - name: Run test
+        run: pytest -m gpu --cov --cov-report=xml --cov-context=test -n 4
+
+      - uses: codecov/codecov-action@v3
+        with:
+          flags: gpu-tests
diff --git a/anndata/_core/anndata.py b/anndata/_core/anndata.py
@@ -51,6 +51,8 @@
     ZarrArray,
     ZappyArray,
     DaskArray,
+    CupyArray,
+    CupySparseMatrix,
     _move_adj_mtx,
 )
 
@@ -62,6 +64,8 @@ class StorageType(Enum):
     ZarrArray = ZarrArray
     ZappyArray = ZappyArray
     DaskArray = DaskArray
+    CupyArray = CupyArray
+    CupySparseMatrix = CupySparseMatrix
 
     @classmethod
     def classes(cls):

diff --git a/anndata/_core/merge.py b/anndata/_core/merge.py
@@ -29,7 +29,7 @@
 from scipy.sparse import spmatrix
 
 from .anndata import AnnData
-from ..compat import AwkArray, DaskArray
+from ..compat import AwkArray, DaskArray, CupySparseMatrix, CupyArray, CupyCSRMatrix
 from ..utils import asarray, dim_len
 from .index import _subset, make_slice
 from anndata._warnings import ExperimentalFeatureWarning
@@ -132,24 +132,43 @@ def equal_array(a, b) -> bool:
     return equal(pd.DataFrame(a), pd.DataFrame(asarray(b)))
 
 
+@equal.register(CupyArray)
+def equal_cupyarray(a, b) -> bool:
+    import cupy as cp
+
+    return bool(cp.array_equal(a, b, equal_nan=True))
+
+
 @equal.register(pd.Series)
 def equal_series(a, b) -> bool:
     return a.equals(b)
 
 
 @equal.register(sparse.spmatrix)
+@equal.register(CupySparseMatrix)
 def equal_sparse(a, b) -> bool:
     # It's a weird api, don't blame me
-    if isinstance(b, sparse.spmatrix):
+    import array_api_compat
+
+    xp = array_api_compat.array_namespace(a.data)
+
+    if isinstance(b, (CupySparseMatrix, sparse.spmatrix)):
+        if isinstance(a, CupySparseMatrix):
+            # Comparison broken for CSC matrices
+            # https://github.com/cupy/cupy/issues/7757
+            a, b = CupyCSRMatrix(a), CupyCSRMatrix(b)
         comp = a != b
         if isinstance(comp, bool):
             return not comp
+        if isinstance(comp, CupySparseMatrix):
+            # https://github.com/cupy/cupy/issues/7751
+            comp = comp.get()
         # fmt: off
         return (
             (len(comp.data) == 0)
             or (
-                np.isnan(a[comp]).all()
-                and np.isnan(b[comp]).all()
+                xp.isnan(a[comp]).all()
+                and xp.isnan(b[comp]).all()
             )
         )
         # fmt: on
@@ -171,6 +190,17 @@ def as_sparse(x):
         return x
 
 
+def as_cp_sparse(x) -> CupySparseMatrix:
+    import cupyx.scipy.sparse as cpsparse
+
+    if isinstance(x, cpsparse.spmatrix):
+        return x
+    elif isinstance(x, np.ndarray):
+        return cpsparse.csr_matrix(as_sparse(x))
+    else:
+        return cpsparse.csr_matrix(x)
+
+
 def unify_dtypes(dfs: Iterable[pd.DataFrame]) -> list[pd.DataFrame]:
     """
     Attempts to unify datatypes from multiple dataframes.
@@ -268,6 +298,43 @@ def check_combinable_cols(cols: list[pd.Index], join: Literal["inner", "outer"])
         )
 
 
+# TODO: open PR or feature request to cupy
+def _cpblock_diag(mats, format=None, dtype=None):
+    """
+    Modified version of scipy.sparse.block_diag for cupy sparse.
+    """
+    import cupy as cp
+    from cupyx.scipy import sparse as cpsparse
+
+    row = []
+    col = []
+    data = []
+    r_idx = 0
+    c_idx = 0
+    for a in mats:
+        # if isinstance(a, (list, numbers.Number)):
+        #     a = cpsparse.coo_matrix(a)
+        nrows, ncols = a.shape
+        if cpsparse.issparse(a):
+            a = a.tocoo()
+            row.append(a.row + r_idx)
+            col.append(a.col + c_idx)
+            data.append(a.data)
+        else:
+            a_row, a_col = cp.divmod(cp.arange(nrows * ncols), ncols)
+            row.append(a_row + r_idx)
+            col.append(a_col + c_idx)
+            data.append(a.reshape(-1))
+        r_idx += nrows
+        c_idx += ncols
+    row = cp.concatenate(row)
+    col = cp.concatenate(col)
+    data = cp.concatenate(data)
+    return cpsparse.coo_matrix(
+        (data, (row, col)), shape=(r_idx, c_idx), dtype=dtype
+    ).asformat(format)
+
+
 ###################
 # Per element logic
 ###################
@@ -430,6 +497,10 @@ def apply(self, el, *, axis, fill_value=None):
             return self._apply_to_awkward(el, axis=axis, fill_value=fill_value)
         elif isinstance(el, DaskArray):
             return self._apply_to_dask_array(el, axis=axis, fill_value=fill_value)
+        elif isinstance(el, CupyArray):
+            return self._apply_to_cupy_array(el, axis=axis, fill_value=fill_value)
+        elif isinstance(el, CupySparseMatrix):
+            return self._apply_to_sparse(el, axis=axis, fill_value=fill_value)
         else:
             return self._apply_to_array(el, axis=axis, fill_value=fill_value)
 
@@ -457,6 +528,32 @@ def _apply_to_dask_array(self, el: DaskArray, *, axis, fill_value=None):
 
         return sub_el
 
+    def _apply_to_cupy_array(self, el, *, axis, fill_value=None):
+        import cupy as cp
+
+        if fill_value is None:
+            fill_value = default_fill_value([el])
+        if el.shape[axis] == 0:
+            # Presumably faster since it won't allocate the full array
+            shape = list(el.shape)
+            shape[axis] = len(self.new_idx)
+            return cp.broadcast_to(cp.asarray(fill_value), tuple(shape))
+
+        old_idx_tuple = [slice(None)] * len(el.shape)
+        old_idx_tuple[axis] = self.old_pos
+        old_idx_tuple = tuple(old_idx_tuple)
+        new_idx_tuple = [slice(None)] * len(el.shape)
+        new_idx_tuple[axis] = self.new_pos
+        new_idx_tuple = tuple(new_idx_tuple)
+
+        out_shape = list(el.shape)
+        out_shape[axis] = len(self.new_idx)
+
+        out = cp.full(tuple(out_shape), fill_value)
+        out[new_idx_tuple] = el[old_idx_tuple]
+
+        return out
+
     def _apply_to_array(self, el, *, axis, fill_value=None):
         if fill_value is None:
             fill_value = default_fill_value([el])
@@ -474,12 +571,20 @@ def _apply_to_array(self, el, *, axis, fill_value=None):
         )
 
     def _apply_to_sparse(self, el: spmatrix, *, axis, fill_value=None) -> spmatrix:
+        if isinstance(el, CupySparseMatrix):
+            from cupyx.scipy import sparse
+        else:
+            from scipy import sparse
+        import array_api_compat
+
+        xp = array_api_compat.array_namespace(el.data)
+
         if fill_value is None:
             fill_value = default_fill_value([el])
         if fill_value != 0:
             to_fill = self.new_idx.get_indexer(self.new_idx.difference(self.old_idx))
         else:
-            to_fill = np.array([])
+            to_fill = xp.array([])
 
         # Fixing outer indexing for missing values
         if el.shape[axis] == 0:
@@ -489,18 +594,21 @@ def _apply_to_sparse(self, el: spmatrix, *, axis, fill_value=None) -> spmatrix:
             if fill_value == 0:
                 return sparse.csr_matrix(shape)
             else:
-                return np.broadcast_to(fill_value, shape)
+                return type(el)(xp.broadcast_to(xp.asarray(fill_value), shape))
 
         fill_idxer = None
 
-        if len(to_fill) > 0:
-            idxmtx_dtype = np.promote_types(el.dtype, np.array(fill_value).dtype)
+        if len(to_fill) > 0 or isinstance(el, CupySparseMatrix):
+            idxmtx_dtype = xp.promote_types(el.dtype, xp.array(fill_value).dtype)
         else:
             idxmtx_dtype = bool
 
         if axis == 1:
             idxmtx = sparse.coo_matrix(
-                (np.ones(len(self.new_pos), dtype=bool), (self.old_pos, self.new_pos)),
+                (
+                    xp.ones(len(self.new_pos), dtype=idxmtx_dtype),
+                    (xp.asarray(self.old_pos), xp.asarray(self.new_pos)),
+                ),
                 shape=(len(self.old_idx), len(self.new_idx)),
                 dtype=idxmtx_dtype,
             )
@@ -511,7 +619,10 @@ def _apply_to_sparse(self, el: spmatrix, *, axis, fill_value=None) -> spmatrix:
                 fill_idxer = (slice(None), to_fill)
         elif axis == 0:
             idxmtx = sparse.coo_matrix(
-                (np.ones(len(self.new_pos), dtype=bool), (self.new_pos, self.old_pos)),
+                (
+                    xp.ones(len(self.new_pos), dtype=idxmtx_dtype),
+                    (xp.asarray(self.new_pos), xp.asarray(self.old_pos)),
+                ),
                 shape=(len(self.new_idx), len(self.old_idx)),
                 dtype=idxmtx_dtype,
             )
@@ -626,6 +737,31 @@ def concat_arrays(arrays, reindexers, axis=0, index=None, fill_value=None):
             )
 
         return ak.concatenate([f(a) for f, a in zip(reindexers, arrays)], axis=axis)
+    elif any(isinstance(a, CupySparseMatrix) for a in arrays):
+        import cupyx.scipy.sparse as cpsparse
+
+        sparse_stack = (cpsparse.vstack, cpsparse.hstack)[axis]
+        return sparse_stack(
+            [
+                f(as_cp_sparse(a), axis=1 - axis, fill_value=fill_value)
+                for f, a in zip(reindexers, arrays)
+            ],
+            format="csr",
+        )
+    elif any(isinstance(a, CupyArray) for a in arrays):
+        import cupy as cp
+
+        if not all(isinstance(a, CupyArray) or 0 in a.shape for a in arrays):
+            raise NotImplementedError(
+                "Cannot concatenate a cupy array with other array types."
+            )
+        return cp.concatenate(
+            [
+                f(cp.asarray(x), fill_value=fill_value, axis=1 - axis)
+                for f, x in zip(reindexers, arrays)
+            ],
+            axis=axis,
+        )
     elif any(isinstance(a, sparse.spmatrix) for a in arrays):
         sparse_stack = (sparse.vstack, sparse.hstack)[axis]
         return sparse_stack(
@@ -774,7 +910,12 @@ def concat_pairwise_mapping(
             m.get(k, sparse.csr_matrix((s, s), dtype=bool))
             for m, s in zip(mappings, shapes)
         ]
-        result[k] = sparse.block_diag(els, format="csr")
+        if all(isinstance(el, (CupySparseMatrix, CupyArray)) for el in els):
+            from cupyx.scipy import sparse as cpsparse
+
+            result[k] = _cpblock_diag(els, format="csr")
+        else:
+            result[k] = sparse.block_diag(els, format="csr")
     return result
 
 

diff --git a/anndata/_core/raw.py b/anndata/_core/raw.py
@@ -11,6 +11,8 @@
 from .aligned_mapping import AxisArrays, AxisArraysView
 from .sparse_dataset import SparseDataset
 
+from ..compat import CupyArray, CupySparseMatrix
+
 
 # TODO: Implement views for Raw
 class Raw:
@@ -31,7 +33,11 @@ def __init__(
             self._var = _gen_dataframe(var, self.X.shape[1], ["var_names"])
             self._varm = AxisArrays(self, 1, varm)
         elif X is None:  # construct from adata
-            self._X = adata.X.copy()
+            # Move from GPU to CPU since it's large and not always used
+            if isinstance(adata.X, (CupyArray, CupySparseMatrix)):
+                self._X = adata.X.get()
+            else:
+                self._X = adata.X.copy()
             self._var = adata.var.copy()
             self._varm = AxisArrays(self, 1, adata.varm.copy())
         elif adata.isbacked: