aiida-mlip/.github/workflows/ci.yml at 8870adaff2704c77f2c98cac60b1bbcc16fc25de · stfc/aiida-mlip · 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
name: ci

on: [push, pull_request]

jobs:

  tests:
    runs-on: ubuntu-latest
    timeout-minutes: 30
    strategy:
      matrix:
        python-version: ["3.10", "3.11", "3.12"]
        aiida-version: ["stable"]

    services:
      postgres:
        image: postgres:10
        env:
          POSTGRES_DB: test_aiida
          POSTGRES_PASSWORD: ''
          POSTGRES_HOST_AUTH_METHOD: trust
        options: >-
          --health-cmd pg_isready
          --health-interval 10s
          --health-timeout 5s
          --health-retries 5
        ports:
          - 5432:5432
      rabbitmq:
        image: rabbitmq:latest
        ports:
          - 5672:5672

    steps:
      - uses: actions/checkout@v4

      - name: Install uv
        uses: astral-sh/setup-uv@v5
        with:
          version: "0.6.14"
          python-version: ${{ matrix.python-version }}

      - name: Install dependencies
        run: |
          uv sync --all-extras

      - name: Run test suite
        env:
          # show timings of tests
          PYTEST_ADDOPTS: "--durations=0"
        run: uv run pytest --cov aiida_mlip --cov-append .

      - name: Report coverage to Coveralls
        uses: coverallsapp/github-action@v2
        with:
          parallel: true
          flag-name: run-${{ matrix.python-version }}
          file: coverage.xml
          base-path: aiida_mlip

  coverage:
    needs: tests
    runs-on: ubuntu-latest
    steps:
      - name: Close parallel build
        uses: coverallsapp/github-action@v2
        with:
          parallel-finished: true

  docs:
    runs-on: ubuntu-latest
    timeout-minutes: 15

    services:
      postgres:
        image: postgres:10
        env:
          POSTGRES_DB: test_aiida
          POSTGRES_PASSWORD: ''
          POSTGRES_HOST_AUTH_METHOD: trust
        options: >-
          --health-cmd pg_isready
          --health-interval 10s
          --health-timeout 5s
          --health-retries 5
        ports:
          - 5432:5432
      rabbitmq:
        image: rabbitmq:latest
        ports:
          - 5672:5672

    steps:
      - uses: actions/checkout@v4

      - name: Install uv
        uses: astral-sh/setup-uv@v5
        with:
          version: "0.6.14"
          python-version: "3.12"

      - name: Install pandoc
        uses: pandoc/actions/setup@v1

      - name: Install dependencies
        run: |
          uv sync --group docs
          uv venv janus
          source janus/bin/activate
          uv pip install "janus_core[mace]" matplotlib-inline
          deactivate

      - name: Setup verdi
        run: |
          uv run verdi presto --use-postgres
          uv run verdi code create core.code.installed -n \
             -Y localhost \
             -X janus \
             -L janus \
             -P mlip.sp \
             --prepend-text "source $(pwd)/janus/bin/activate" \
             --append-text "deactivate"

      - name: Build docs
        run: uv run make html
        working-directory: ./docs/

  pre-commit:
    runs-on: ubuntu-latest
    timeout-minutes: 15
    steps:
      - uses: actions/checkout@v4

      - name: Install uv
        uses: astral-sh/setup-uv@v5
        with:
          version: "0.6.14"
          python-version: "3.12"

      - name: Install dependencies
        run: uv sync

      - name: Run pre-commit
        run: |
          uv run pre-commit install
          uv run pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )