mdaencore/.github/workflows/deploy.yaml at 029ae45c3c92001bfe1622776d118ad5d584b5df · MDAnalysis/mdaencore · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
name: Build and upload to PyPI

on:
  # uncomment pr trigger when testing
  # pull_request:
  #   branches:
  #     - "main"
  push:
    tags:
      - "*"
  release:
    types:
      - published

concurrency:
  group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}"
  cancel-in-progress: true


defaults:
  run:
    shell: bash -l {0}


jobs:
  build_wheels:
    if: "github.repository == 'MDAnalysis/mdaencore'"
    name: Build wheels
    runs-on: ${{ matrix.buildplat[0] }}
    timeout-minutes: 15
    strategy:
      fail-fast: false
      matrix:
        buildplat:
          - [ubuntu-22.04, manylinux_x86_64, x86_64]
          - [windows-2022, win_amd64, AMD64]
          - [macos-15, macosx_*, arm64]
        python: ["cp311", "cp312", "cp313", "cp314"]
    steps:
      - uses: actions/checkout@v6
        with:
          fetch-depth: 0

      - name: Build wheels
        uses: pypa/cibuildwheel@v3.4.0
        env:
          CIBW_BUILD: ${{ matrix.python }}-${{ matrix.buildplat[1] }}
          CIBW_ARCHS: ${{ matrix.buildplat[2] }}
          CIBW_BUILD_VERBOSITY: 1

      - name: upload artifacts
        if: |
          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
          (github.event_name == 'release' && github.event.action == 'published')
        uses: actions/upload-artifact@v7
        with:
          name: wheel-${{ matrix.buildplat[0] }}-${{ matrix.python }}
          path: wheelhouse/*.whl
          retention-days: 7

  build_sdist:
    if: "github.repository == 'MDAnalysis/mdaencore'"
    name: build package source distribution
    runs-on: ubuntu-latest
    timeout-minutes: 10
    outputs:
      version: ${{ steps.extract-version.outputs.version }}
    steps:
      - uses: actions/checkout@v6
        with:
          fetch-depth: 0

      - name: Build sdist
        run: pipx run build --sdist

      - name: Extract package version
        id: extract-version
        run: |
          SDIST_FILE=$(ls dist/*.tar.gz)
          # Extract version from sdist archive (format: mdaencore-1.0.1rc1.tar.gz)
          VERSION=$(tar xf ${SDIST_FILE} -O --wildcards '*/*.egg-info/PKG-INFO' | awk '/^Version:/ {print $2}')
          echo "version=$VERSION" >> $GITHUB_OUTPUT
          echo "Extracted version: $VERSION"

      - name: upload artifacts
        if: |
          (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/')) ||
          (github.event_name == 'release' && github.event.action == 'published')
        uses: actions/upload-artifact@v7
        with:
          name: dist-files
          path: dist/*.tar.gz
          retention-days: 7

  upload_testpypi:
    if: |
      github.repository == 'MDAnalysis/mdaencore' &&
      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
    name: testpypi upload
    environment:
      name: deploy
      url: https://test.pypi.org/p/mdaencore
    permissions:
      id-token: write
    runs-on: ubuntu-latest
    needs: [build_wheels, build_sdist]
    steps:
      - uses: actions/download-artifact@v8
        with:
          path: dist
          merge-multiple: true

      - name: upload_source_and_wheels
        uses: pypa/gh-action-pypi-publish@v1.14.0
        with:
          skip-existing: true
          repository-url: https://test.pypi.org/legacy/

  upload_pypi:
    if: |
      github.repository == 'MDAnalysis/mdaencore' &&
      github.event_name == 'release' && github.event.action == 'published'
    name: pypi upload
    environment:
      name: deploy
      url: https://pypi.org/p/mdaencore
    permissions:
      id-token: write
    runs-on: ubuntu-latest
    needs: [build_wheels, build_sdist]
    steps:
      - uses: actions/download-artifact@v8
        with:
          path: dist
          merge-multiple: true

      - name: upload_source_and_wheels
        uses: pypa/gh-action-pypi-publish@v1.14.0

  check_testpypi:
    if: |
      github.repository == 'MDAnalysis/mdaencore' &&
      (github.event_name == 'push' && startsWith(github.ref, 'refs/tags/'))
    name: testpypi check
    runs-on: ${{ matrix.os }}
    timeout-minutes: 60
    needs: [upload_testpypi, build_sdist]
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest, macos-latest, windows-latest]
        python-version: ["3.11", "3.12", "3.13", "3.14"]

    steps:
      - name: setup python
        uses: actions/setup-python@v6
        with:
          python-version: ${{ matrix.python-version }}

      - name: Wait for version to be available on TestPyPI (30 seconds)
        run: sleep 30

      - name: pip install mdaencore from testpypi (${{ needs.build_sdist.outputs.version }})
        run: |
          pip install --index-url https://test.pypi.org/simple/ --extra-index-url https://pypi.org/simple "mdaencore==${{ needs.build_sdist.outputs.version }}"

      - name: install test deps
        run: |
          pip install pytest scikit-learn MDAnalysisTests

      - name: run_tests
        run: |
          pytest -v --pyargs mdaencore