Repository: scikit-learn/scikit-learn
Issue category: Feature Request

Weekly CI run with NVidia GPU hardware
Now that #22554 was merged in `main`, it would be great to find a a way  to run a weekly scheduled job to run the scikit-learn `main` test on a CI worker with an NVidia GPU and CuPy.

In case of failure, it could create a report as [dedicated issues](https://github.com/scikit-learn/scikit-learn/issues?q=is%3Aissue+%22%E2%9A%A0%EF%B8%8F+ci+failed+on%22+) as we do for other scheduled jobs:

- https://github.com/scikit-learn/scikit-learn/blob/main/maint_tools/update_tracking_issue.py

Maybe @betatim has a plan and connections to do that? ;)


Functions to edit:
build_tools/update_environments_and_lock_files.py:get_conda_environment_content

Patch:
diff --git a/.github/workflows/cuda-gpu-ci.yml b/.github/workflows/cuda-gpu-ci.yml
new file mode 100644
index 0000000000000..d962145cfbbc7
--- /dev/null
+++ b/.github/workflows/cuda-gpu-ci.yml
@@ -0,0 +1,47 @@
+name: CUDA GPU
+on:
+  workflow_dispatch:
+    inputs:
+      pr_id:
+        description: Test the contents of this Pull Request
+        required: true
+
+permissions: read-all
+
+jobs:
+  tests:
+    runs-on:
+      group: cuda-gpu-runner-group
+    name: Run Array API unit tests
+    steps:
+      - uses: actions/setup-python@v4
+        with:
+          python-version: '3.12'
+      - name: Checkout main repository
+        uses: actions/checkout@v2
+      - name: Checkout a particular Pull Request
+        if: inputs.pr_id
+        env:
+          PR_ID: ${{ inputs.pr_id }}
+          GH_TOKEN: ${{ github.token }}
+        run: |
+          gh pr checkout ${{ env.PR_ID }}
+      - name: Cache conda environment
+        id: cache-conda
+        uses: actions/cache@v3
+        with:
+          path: ~/conda
+          key: ${{ runner.os }}-build-${{ hashFiles('build_tools/github/create_gpu_environment.sh') }}-${{ hashFiles('build_tools/github/pylatest_conda_forge_cuda_array-api_linux-64_conda.lock') }}
+      - name: Install miniforge
+        if: ${{ steps.cache-conda.outputs.cache-hit != 'true' }}
+        run: bash build_tools/github/create_gpu_environment.sh
+      - name: Install scikit-learn
+        run: |
+          source "${HOME}/conda/etc/profile.d/conda.sh"
+          conda activate sklearn
+          pip install --verbose --no-build-isolation --config-settings editable-verbose=true --editable .
+      - name: Run array API tests
+        run: |
+          source "${HOME}/conda/etc/profile.d/conda.sh"
+          conda activate sklearn
+          pytest -k 'array_api'
diff --git a/.github/workflows/update-lock-files.yml b/.github/workflows/update-lock-files.yml
index 8301b45fa37fa..d07f62a0433a8 100644
--- a/.github/workflows/update-lock-files.yml
+++ b/.github/workflows/update-lock-files.yml
@@ -6,6 +6,10 @@ on:
   schedule:
     - cron: '0 5 * * 1'
 
+# XXX Set the right permissions, per step??
+# Can we set read only at the global level here and then elevate to write for some steps?
+#permissions: read-all
+
 jobs:
   update_lock_files:
     if: github.repository == 'scikit-learn/scikit-learn'
@@ -25,6 +29,8 @@ jobs:
           - name: cirrus-arm
             update_script_args: "--select-tag arm"
             additional_commit_message: "[cirrus arm]"
+          - name: array API
+            update_script_args: "--select-tag cuda"
 
     steps:
       - uses: actions/checkout@v4
@@ -56,6 +62,14 @@ jobs:
             ### Note
             If the CI tasks fail, create a new branch based on this PR and add the required fixes to that branch.
 
+      # The CUDA workflow needs to be triggered explicitly as it uses an expensive runner
+      - name: Trigger additional tests
+        if: steps.cpr.outputs.pull-request-number != '' && matrix.name == 'array API'
+        env:
+          GH_TOKEN: ${{ github.token }}
+        run: |
+          gh workflow run .github/workflows/cuda-gpu-ci.yml -f pr_id=${{steps.cpr.outputs.pull-request-number}}
+
       - name: Check Pull Request
         if: steps.cpr.outputs.pull-request-number != ''
         run: |
diff --git a/build_tools/github/create_gpu_environment.sh b/build_tools/github/create_gpu_environment.sh
new file mode 100644
index 0000000000000..e03fa0691d5b8
--- /dev/null
+++ b/build_tools/github/create_gpu_environment.sh
@@ -0,0 +1,17 @@
+#!/bin/bash
+
+set -e
+set -x
+
+curl -L -O "https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh"
+bash Miniforge3-$(uname)-$(uname -m).sh -b -p "${HOME}/conda"
+source "${HOME}/conda/etc/profile.d/conda.sh"
+
+
+# defines the get_dep and show_installed_libraries functions
+source build_tools/shared.sh
+conda activate base
+
+# XXX switch once https://github.com/scikit-learn/scikit-learn/pull/29176 is merged
+conda install -c conda-forge "$(get_dep conda-lock min)" -y
+conda-lock install --name sklearn build_tools/github/pylatest_conda_forge_cuda_array-api_linux-64_conda.lock
diff --git a/build_tools/update_environments_and_lock_files.py b/build_tools/update_environments_and_lock_files.py
index 92d97709386d1..2f6263cdd961d 100644
--- a/build_tools/update_environments_and_lock_files.py
+++ b/build_tools/update_environments_and_lock_files.py
@@ -90,13 +90,33 @@ def remove_from(alist, to_remove):
 
 
 build_metadata_list = [
+    {
+        "name": "pylatest_conda_forge_cuda_array-api_linux-64",
+        "type": "conda",
+        "tag": "cuda",
+        "folder": "build_tools/github",
+        "platform": "linux-64",
+        "channels": ["conda-forge", "pytorch", "nvidia"],
+        "conda_dependencies": common_dependencies
+        + [
+            "ccache",
+            # Make sure pytorch comes from the pytorch channel and not conda-forge
+            "pytorch::pytorch",
+            "pytorch-cuda",
+            "polars",
+            "pyarrow",
+            "cupy",
+            "array-api-compat",
+            "array-api-strict",
+        ],
+    },
     {
         "name": "pylatest_conda_forge_mkl_linux-64",
         "type": "conda",
         "tag": "main-ci",
         "folder": "build_tools/azure",
         "platform": "linux-64",
-        "channel": "conda-forge",
+        "channels": ["conda-forge"],
         "conda_dependencies": common_dependencies
         + [
             "ccache",
@@ -118,7 +138,7 @@ def remove_from(alist, to_remove):
         "tag": "main-ci",
         "folder": "build_tools/azure",
         "platform": "osx-64",
-        "channel": "conda-forge",
+        "channels": ["conda-forge"],
         "conda_dependencies": common_dependencies
         + [
             "ccache",
@@ -135,7 +155,7 @@ def remove_from(alist, to_remove):
         "tag": "main-ci",
         "folder": "build_tools/azure",
         "platform": "osx-64",
-        "channel": "defaults",
+        "channels": ["defaults"],
         "conda_dependencies": remove_from(
             common_dependencies, ["cython", "threadpoolctl", "meson-python"]
         )
@@ -157,7 +177,7 @@ def remove_from(alist, to_remove):
         "tag": "main-ci",
         "folder": "build_tools/azure",
         "platform": "linux-64",
-        "channel": "defaults",
+        "channels": ["defaults"],
         "conda_dependencies": remove_from(
             common_dependencies,
             ["pandas", "threadpoolctl", "pip", "ninja", "meson-python"],
@@ -183,7 +203,7 @@ def remove_from(alist, to_remove):
         "tag": "main-ci",
         "folder": "build_tools/azure",
         "platform": "linux-64",
-        "channel": "conda-forge",
+        "channels": ["conda-forge"],
         "conda_dependencies": (
             common_dependencies_without_coverage
             + docstring_test_dependencies
@@ -200,7 +220,7 @@ def remove_from(alist, to_remove):
         "tag": "main-ci",
         "folder": "build_tools/azure",
         "platform": "linux-64",
-        "channel": "defaults",
+        "channels": ["defaults"],
         "conda_dependencies": ["python", "ccache"],
         "pip_dependencies": (
             remove_from(common_dependencies, ["python", "blas", "pip"])
@@ -217,7 +237,7 @@ def remove_from(alist, to_remove):
         "tag": "scipy-dev",
         "folder": "build_tools/azure",
         "platform": "linux-64",
-        "channel": "defaults",
+        "channels": ["defaults"],
         "conda_dependencies": ["python", "ccache"],
         "pip_dependencies": (
             remove_from(
@@ -251,7 +271,7 @@ def remove_from(alist, to_remove):
         "tag": "main-ci",
         "folder": "build_tools/azure",
         "platform": "win-64",
-        "channel": "conda-forge",
+        "channels": ["conda-forge"],
         "conda_dependencies": remove_from(common_dependencies, ["pandas", "pyamg"])
         + [
             "wheel",
@@ -268,7 +288,7 @@ def remove_from(alist, to_remove):
         "tag": "main-ci",
         "folder": "build_tools/circle",
         "platform": "linux-64",
-        "channel": "conda-forge",
+        "channels": ["conda-forge"],
         "conda_dependencies": common_dependencies_without_coverage
         + [
             "scikit-image",
@@ -320,7 +340,7 @@ def remove_from(alist, to_remove):
         "tag": "main-ci",
         "folder": "build_tools/circle",
         "platform": "linux-64",
-        "channel": "conda-forge",
+        "channels": ["conda-forge"],
         "conda_dependencies": common_dependencies_without_coverage
         + [
             "scikit-image",
@@ -355,7 +375,7 @@ def remove_from(alist, to_remove):
         "tag": "arm",
         "folder": "build_tools/cirrus",
         "platform": "linux-aarch64",
-        "channel": "conda-forge",
+        "channels": ["conda-forge"],
         "conda_dependencies": remove_from(
             common_dependencies_without_coverage, ["pandas", "pyamg"]
         )
@@ -472,7 +492,9 @@ def get_conda_environment_content(build_metadata):
 # following script to centralize the configuration for CI builds:
 # build_tools/update_environments_and_lock_files.py
 channels:
-  - {{ build_metadata['channel'] }}
+  {% for channel in build_metadata['channels'] %}
+  - {{ channel }}
+  {% endfor %}
 dependencies:
   {% for conda_dep in build_metadata['conda_dependencies'] %}
   - {{ conda_dep | get_package_with_constraint(build_metadata) }}
@@ -720,6 +742,7 @@ def main(select_build, skip_build, select_tag, verbose, very_verbose):
     filtered_conda_build_metadata_list = [
         each for each in filtered_build_metadata_list if each["type"] == "conda"
     ]
+
     if filtered_conda_build_metadata_list:
         logger.info("# Writing conda environments")
         write_all_conda_environments(filtered_conda_build_metadata_list)

Test patch: diff --git a/build_tools/github/pylatest_conda_forge_cuda_array-api_linux-64_conda.lock b/build_tools/github/pylatest_conda_forge_cuda_array-api_linux-64_conda.lock
new file mode 100644
index 0000000000000..38742e34cb4ea
--- /dev/null
+++ b/build_tools/github/pylatest_conda_forge_cuda_array-api_linux-64_conda.lock
@@ -0,0 +1,263 @@
+# Generated by conda-lock.
+# platform: linux-64
+# input_hash: d227a7296fd0dae4731df4c0b76aa31dbb49785f4cc8f726b511ee9d856fa802
+@EXPLICIT
+https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2#d7c89558ba9fa0495403155b64376d81
+https://conda.anaconda.org/conda-forge/linux-64/ca-certificates-2024.6.2-hbcca054_0.conda#847c3c2905cc467cea52c24f9cfa8080
+https://conda.anaconda.org/conda-forge/noarch/cuda-version-12.1-h1d6eff3_3.conda#913018efd4acd03c48f15cb60d2bbf97
+https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2#0c96522c6bdaed4b1566d11387caaf45
+https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2#34893075a5c9e55cdafac56607368fc6
+https://conda.anaconda.org/conda-forge/noarch/font-ttf-source-code-pro-2.038-h77eed37_0.tar.bz2#4d59c254e01d9cde7957100457e2d5fb
+https://conda.anaconda.org/conda-forge/noarch/font-ttf-ubuntu-0.83-h77eed37_2.conda#cbbe59391138ea5ad3658c76912e147f
+https://conda.anaconda.org/conda-forge/linux-64/ld_impl_linux-64-2.40-hf3520f5_2.conda#61b0bd5219ce7192b4e3633521a78975
+https://conda.anaconda.org/nvidia/linux-64/libcublas-12.1.0.26-0.tar.bz2#74f872929a02e01ef746a064fa46a80c
+https://conda.anaconda.org/nvidia/linux-64/libcufft-11.0.2.4-0.tar.bz2#b53f7ea28a363eb6d218bcbffb9d26aa
+https://conda.anaconda.org/nvidia/linux-64/libcusolver-11.4.4.55-0.tar.bz2#2d2fe4a7af91ec8a1eee7f1f0cf7b050
+https://conda.anaconda.org/nvidia/linux-64/libcusparse-12.0.2.55-0.tar.bz2#c295ea64ea0654af0cbe833431de6daa
+https://conda.anaconda.org/nvidia/linux-64/libnpp-12.0.2.50-0.tar.bz2#072e390c1e0e4909bdd7508dd6af1474
+https://conda.anaconda.org/nvidia/linux-64/libnvjpeg-12.1.1.14-0.tar.bz2#4dea93d43adfd03388b31f2ae9892558
+https://conda.anaconda.org/conda-forge/linux-64/libstdcxx-ng-13.2.0-hc0a3c3a_7.conda#53ebd4c833fa01cb2c6353e99f905406
+https://conda.anaconda.org/conda-forge/linux-64/mkl-include-2022.1.0-h84fe81f_915.tar.bz2#2dcd1acca05c11410d4494d7fc7dfa2a
+https://conda.anaconda.org/conda-forge/linux-64/python_abi-3.12-4_cp312.conda#dccc2d142812964fcc6abdc97b672dff
+https://conda.anaconda.org/pytorch/noarch/pytorch-mutex-1.0-cuda.tar.bz2#a948316e36fb5b11223b3fcfa93f8358
+https://conda.anaconda.org/conda-forge/noarch/tzdata-2024a-h0c530f3_0.conda#161081fc7cec0bfda0d86d7cb595f8d8
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+https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_kmp_llvm.tar.bz2#562b26ba2e19059551a811e72ab7f793
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+https://conda.anaconda.org/conda-forge/linux-64/libopus-1.3.1-h7f98852_1.tar.bz2#15345e56d527b330e1cacbdf58676e8f
+https://conda.anaconda.org/conda-forge/linux-64/libutf8proc-2.8.0-h166bdaf_0.tar.bz2#ede4266dc02e875fe1ea77b25dd43747
+https://conda.anaconda.org/conda-forge/linux-64/libuuid-2.38.1-h0b41bf4_0.conda#40b61aab5c7ba9ff276c41cfffe6b80b
+https://conda.anaconda.org/conda-forge/linux-64/libwebp-base-1.4.0-hd590300_0.conda#b26e8aa824079e1be0294e7152ca4559
+https://conda.anaconda.org/conda-forge/linux-64/libxcrypt-4.4.36-hd590300_1.conda#5aa797f8787fe7a17d1b0821485b5adc
+https://conda.anaconda.org/conda-forge/linux-64/libzlib-1.3.1-h4ab18f5_1.conda#57d7dc60e9325e3de37ff8dffd18e814
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diff --git a/build_tools/github/pylatest_conda_forge_cuda_array-api_linux-64_environment.yml b/build_tools/github/pylatest_conda_forge_cuda_array-api_linux-64_environment.yml
new file mode 100644
index 0000000000000..e2ffb1429aa1d
--- /dev/null
+++ b/build_tools/github/pylatest_conda_forge_cuda_array-api_linux-64_environment.yml
@@ -0,0 +1,34 @@
+# DO NOT EDIT: this file is generated from the specification found in the
+# following script to centralize the configuration for CI builds:
+# build_tools/update_environments_and_lock_files.py
+channels:
+  - conda-forge
+  - pytorch
+  - nvidia
+dependencies:
+  - python
+  - numpy
+  - blas
+  - scipy
+  - cython
+  - joblib
+  - threadpoolctl
+  - matplotlib
+  - pandas
+  - pyamg
+  - pytest
+  - pytest-xdist
+  - pillow
+  - pip
+  - ninja
+  - meson-python
+  - pytest-cov
+  - coverage
+  - ccache
+  - pytorch::pytorch
+  - pytorch-cuda
+  - polars
+  - pyarrow
+  - cupy
+  - array-api-compat
+  - array-api-strict