From aa9ca1500c9787b8caa880b0aebc730037fcc20e Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 25 May 2026 11:27:37 +0100 Subject: [PATCH 1/6] Add workflow dispatch trigger to deployments for testing --- .github/workflows/deploy.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml index 10451e1914..28bf9d8f6e 100644 --- a/.github/workflows/deploy.yaml +++ b/.github/workflows/deploy.yaml @@ -15,6 +15,7 @@ on: schedule: # 3 am Tuesdays and Fridays - cron: "0 3 * * 2,5" + workflow_dispatch: concurrency: From 746ac31de11e8e254d002a0c9596c92411ce3855 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 25 May 2026 11:55:57 +0100 Subject: [PATCH 2/6] Update deployment workflow, including new arm wheels Add arm wheels, update windows minimum version, and small cleanup. --- .github/workflows/deploy.yaml | 22 ++++++++++++++-------- 1 file changed, 14 insertions(+), 8 deletions(-) diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml index 28bf9d8f6e..e24bde2320 100644 --- a/.github/workflows/deploy.yaml +++ b/.github/workflows/deploy.yaml @@ -4,6 +4,7 @@ on: pull_request: branches: - "package-*" + - "develop" push: branches: - "package-*" @@ -39,8 +40,10 @@ jobs: matrix: buildplat: - [ubuntu-22.04, manylinux_x86_64, x86_64] - - [windows-2022, win_amd64, AMD64] - - [macos-14, macosx_*, arm64] + - [ubuntu-24.04-arm, manylinux, aarch64] + - [windows-2025, win_amd64, amd64] + - [macos-14, macosx, arm64] + - [macos-15-intel, macosx, x86_64] python: ["cp311", "cp312", "cp313", "cp314"] defaults: run: @@ -51,7 +54,7 @@ jobs: fetch-depth: 0 - name: Build wheels - uses: pypa/cibuildwheel@v3.4.0 + uses: pypa/cibuildwheel@v3.4.1 with: package-dir: package env: @@ -145,7 +148,7 @@ jobs: mv dist/mdanalysistests-* testsuite/dist - name: upload_source_and_wheels - uses: pypa/gh-action-pypi-publish@v1.13.0 + uses: pypa/gh-action-pypi-publish@v1.14.0 with: skip_existing: true repository_url: https://test.pypi.org/legacy/ @@ -174,7 +177,7 @@ jobs: mv dist/mdanalysistests-* testsuite/dist - name: upload_tests - uses: pypa/gh-action-pypi-publish@v1.13.0 + uses: pypa/gh-action-pypi-publish@v1.14.0 with: packages_dir: testsuite/dist skip_existing: true @@ -204,7 +207,7 @@ jobs: mv dist/mdanalysistests-* testsuite/dist - name: upload_source_and_wheels - uses: pypa/gh-action-pypi-publish@v1.13.0 + uses: pypa/gh-action-pypi-publish@v1.14.0 upload_pypi_mdanalysistests: if: | @@ -230,7 +233,7 @@ jobs: mv dist/mdanalysistests-* testsuite/dist - name: upload_tests - uses: pypa/gh-action-pypi-publish@v1.13.0 + uses: pypa/gh-action-pypi-publish@v1.14.0 with: packages_dir: testsuite/dist @@ -250,8 +253,11 @@ jobs: type: ["FULL", "MIN"] exclude: # Multiple deps don't like windows + # macos doesn't like HOLE2 - os: windows-latest type: "FULL" + - os: "macos-latest" + type: "FULL" - python-version: "3.14" type: "FULL" env: @@ -261,7 +267,7 @@ jobs: - uses: actions/checkout@v6 - name: setup_micromamba - uses: mamba-org/setup-micromamba@v2 + uses: mamba-org/setup-micromamba@v3 with: environment-name: mda create-args: >- From 234679998e0a8e0c3d117f006159eb1a821abbe0 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 25 May 2026 22:02:11 +0100 Subject: [PATCH 3/6] Need arch in name --- .github/workflows/deploy.yaml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml index e24bde2320..e39ddd0fbd 100644 --- a/.github/workflows/deploy.yaml +++ b/.github/workflows/deploy.yaml @@ -39,9 +39,9 @@ jobs: fail-fast: false matrix: buildplat: - - [ubuntu-22.04, manylinux_x86_64, x86_64] + - [ubuntu-22.04, manylinux, x86_64] - [ubuntu-24.04-arm, manylinux, aarch64] - - [windows-2025, win_amd64, amd64] + - [windows-2025, win, amd64] - [macos-14, macosx, arm64] - [macos-15-intel, macosx, x86_64] python: ["cp311", "cp312", "cp313", "cp314"] @@ -58,7 +58,7 @@ jobs: with: package-dir: package env: - CIBW_BUILD: ${{ matrix.python }}-${{ matrix.buildplat[1] }} + CIBW_BUILD: ${{ matrix.python }}-${{ matrix.buildplat[1] }}_${{ matrix.buildplat[2] }} CIBW_ARCHS: ${{ matrix.buildplat[2] }} CIBW_BUILD_VERBOSITY: 1 From e2253a25128a6e2497840aad0be44b269a214638 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Mon, 25 May 2026 22:03:28 +0100 Subject: [PATCH 4/6] Apply suggestion from @IAlibay --- .github/workflows/deploy.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml index e39ddd0fbd..a6e1d60b30 100644 --- a/.github/workflows/deploy.yaml +++ b/.github/workflows/deploy.yaml @@ -253,7 +253,7 @@ jobs: type: ["FULL", "MIN"] exclude: # Multiple deps don't like windows - # macos doesn't like HOLE2 + # no osx-arm64 packages for HOLE2 - os: windows-latest type: "FULL" - os: "macos-latest" From a99cfd737ed0cd7a902d40d914698c99d0d6f732 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Tue, 26 May 2026 07:50:54 +0100 Subject: [PATCH 5/6] may require capitalized AMD64 --- .github/workflows/deploy.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml index a6e1d60b30..bb57ea4daf 100644 --- a/.github/workflows/deploy.yaml +++ b/.github/workflows/deploy.yaml @@ -41,7 +41,7 @@ jobs: buildplat: - [ubuntu-22.04, manylinux, x86_64] - [ubuntu-24.04-arm, manylinux, aarch64] - - [windows-2025, win, amd64] + - [windows-2025, win, AMD64] - [macos-14, macosx, arm64] - [macos-15-intel, macosx, x86_64] python: ["cp311", "cp312", "cp313", "cp314"] From c9e70fce28a08836b067bb6b5b3387026a7ca02d Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Thu, 28 May 2026 08:27:22 +0100 Subject: [PATCH 6/6] Update deploy.yaml --- .github/workflows/deploy.yaml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/deploy.yaml b/.github/workflows/deploy.yaml index bb57ea4daf..7ca7291681 100644 --- a/.github/workflows/deploy.yaml +++ b/.github/workflows/deploy.yaml @@ -4,7 +4,6 @@ on: pull_request: branches: - "package-*" - - "develop" push: branches: - "package-*"