updated CI

Author: stefdoerr

.github/workflows/publish.yml

@@ -0,0 +1,111 @@
+name: Build for CUDA 12.4 and publish
+
+on:
+  workflow_dispatch:
+  workflow_call:
+
+jobs:
+  build:
+    name: Build wheels on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os:
+          [
+            ubuntu-latest,
+            ubuntu-24.04-arm,
+            windows-latest,
+            macos-13,
+            macos-latest,
+          ]
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.13"
+
+      - name: Install cibuildwheel
+        run: python -m pip install cibuildwheel==2.23.0
+
+      - name: Build wheels
+        run: python -m cibuildwheel --output-dir wheelhouse
+        env:
+          CIBW_ARCHS: ${{ matrix.os == 'ubuntu-24.04-arm' && 'aarch64' || '' }}
+
+      - uses: actions/upload-artifact@v4
+        with:
+          name: cibw-wheels-${{ matrix.os }}-${{ strategy.job-index }}
+          path: ./wheelhouse/*.whl
+
+  # publish-to-pypi:
+  #   name: >-
+  #     Publish Python 🐍 distribution 📦 to PyPI
+  #   needs:
+  #     - build
+  #   runs-on: ubuntu-latest
+  #   environment:
+  #     name: pypi
+  #     url: https://pypi.org/p/torchmd-net
+  #   permissions:
+  #     id-token: write # IMPORTANT: mandatory for trusted publishing
+
+  #   steps:
+  #     - name: Download all the dists
+  #       uses: actions/download-artifact@v4
+  #       with:
+  #         path: dist/
+  #         merge-multiple: true
+
+  #     - name: Publish distribution 📦 to PyPI
+  #       uses: pypa/gh-action-pypi-publish@release/v1
+  #       with:
+  #         password: ${{ secrets.TMDNET_PYPI_API_TOKEN }}
+  #         skip_existing: true
+
+  # github-release:
+  #   name: >-
+  #     Sign the Python 🐍 distribution 📦 with Sigstore
+  #     and upload them to GitHub Release
+  #   needs:
+  #     - publish-to-pypi
+  #   runs-on: ubuntu-latest
+
+  #   permissions:
+  #     contents: write # IMPORTANT: mandatory for making GitHub Releases
+  #     id-token: write # IMPORTANT: mandatory for sigstore
+
+  #   steps:
+  #     - name: Download all the dists
+  #       uses: actions/download-artifact@v4
+  #       with:
+  #         path: dist/
+  #         merge-multiple: true
+
+  #     - name: Sign the dists with Sigstore
+  #       uses: sigstore/[email protected]
+  #       with:
+  #         inputs: >-
+  #           ./dist/*.whl
+
+  #     - name: Create GitHub Release
+  #       env:
+  #         GITHUB_TOKEN: ${{ github.token }}
+  #       run: >-
+  #         gh release create
+  #         "$GITHUB_REF_NAME"
+  #         --repo "$GITHUB_REPOSITORY"
+  #         --notes ""
+
+  #     - name: Upload artifact signatures to GitHub Release
+  #       env:
+  #         GITHUB_TOKEN: ${{ github.token }}
+  #       # Upload to GitHub Release using the `gh` CLI.
+  #       # `dist/` contains the built packages, and the
+  #       # sigstore-produced signatures and certificates.
+  #       run: >-
+  #         gh release upload
+  #         "$GITHUB_REF_NAME" dist/**
+  #         --repo "$GITHUB_REPOSITORY"

.github/workflows/workflow.yml

@@ -0,0 +1,25 @@
+name: Whole
+
+on: [push]
+
+jobs:
+  # test:
+  #   if: ${{ ! startsWith(github.event.ref, 'refs/tags/v') }}
+  #   uses: ./.github/workflows/test.yml
+  #   secrets: inherit
+
+  publish:
+    # if: startsWith(github.event.ref, 'refs/tags/v')
+    uses: ./.github/workflows/publish.yml
+    secrets: inherit
+
+  # docs:
+  #   if: startsWith(github.event.ref, 'refs/tags/')
+  #   needs: publish
+  #   uses: ./.github/workflows/docs.yml
+  #   secrets: inherit
+
+  # docs_update:
+  #   if: startsWith(github.event.ref, 'refs/tags/d')
+  #   uses: ./.github/workflows/docs.yml
+  #   secrets: inherit

cibuildwheel_support/prepare_build_environment_windows.sh

@@ -8,5 +8,5 @@ curl --netrc-optional -L -nv -o cuda.exe https://developer.download.nvidia.com/c
 ./cuda.exe -s nvcc_12.4 cudart_12.4 cublas_dev_12.4 curand_dev_12.4 cusparse_dev_12.4 cusolver_dev_12.4
 rm cuda.exe
 
-WITH_CUDA=1
-CUDA_HOME="$CUDA_ROOT"
+export WITH_CUDA=1
+export CUDA_HOME="$CUDA_ROOT"