-
Notifications
You must be signed in to change notification settings - Fork 9
164 lines (142 loc) · 4.08 KB
/
pythonapp.yml
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
name: Tests
on:
push:
branches:
- master
pull_request:
workflow_dispatch:
concurrency:
group: ${{ github.workflow }}-${{ github.head_ref || github.run_id }}
cancel-in-progress: true
defaults:
run:
shell: bash
env:
CP2K_DATA_DIR: "${{ github.workspace }}/cp2k/data"
PY_COLORS: "1"
jobs:
Test:
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [macos-latest, ubuntu-latest]
version: ['3.8', '3.9', '3.10', '3.11']
special: ['']
include:
- os: ubuntu-latest
special: ['pre-release']
version: '3.11'
- os: ubuntu-latest
special: ['no optional']
version: '3.11'
- os: ubuntu-latest
special: ['CP2K', '6.1', 'ssmp']
version: '3.11'
- os: ubuntu-latest
special: ['CP2K', '7.1', 'ssmp']
version: '3.11'
- os: ubuntu-latest
special: ['CP2K', '8.2', 'ssmp']
version: '3.11'
- os: ubuntu-latest
special: ['CP2K', '9.1', 'ssmp']
version: '3.11'
- os: ubuntu-latest
special: ['CP2K', '2022.1', 'ssmp']
version: '3.11'
- os: ubuntu-latest
special: ['CP2K', '2023.1', 'ssmp']
version: '3.11'
- os: macos-latest
special: ['CP2K', '2023.1', 'ssmp']
version: '3.11'
- os: ubuntu-latest
special: ['CP2K', '2023.1', 'psmp']
version: '3.11'
- os: macos-latest
special: ['CP2K', '2023.1', 'psmp']
version: '3.11'
steps:
- uses: actions/checkout@v4
with:
fetch-depth: 0
- name: Install cp2k
if: matrix.special[0] == 'CP2K'
run: bash scripts/download_cp2k.sh x86_64 ${{ matrix.special[1] }} ${{ matrix.os }} ${{ matrix.special[2] }}
- name: Info CP2K
if: matrix.special[0] == 'CP2K'
run: cp2k.${{ matrix.special[2] }} --version
- name: Info MPI
if: matrix.special[2] == 'psmp'
run: mpirun --version
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: ${{ matrix.version }}
- name: Install dependencies
run: |
pip install --upgrade pip
case "${{ matrix.special[0] }}" in
"pre-release")
pip install --pre -e .[test] --upgrade --force-reinstall
pip install git+https://github.com/NLeSC/noodles@master --upgrade
;;
"no optional")
pip install -e .[test-no-optional]
;;
*)
pip install -e .[test]
;;
esac
- name: Python info
run: |
which python
python --version
- name: Installed packages
run: pip list
- name: Test with pytest
run: |
case "${{ matrix.special[0] }}" in
"no optional")
pytest -m 'not (slow or long)' test ;;
"CP2K")
if [[ "${{ matrix.special[2] }}" == 'psmp' ]]; then
export QMFLOWS_CP2K_COMMAND='mpirun cp2k.psmp'
fi
if [[ "${{ matrix.os }}" == 'macos-latest' ]]; then
export VECLIB_MAXIMUM_THREADS=1
fi
pytest -m '(slow or long)' ;;
*)
pytest -m 'not (slow or long)' ;;
esac
- uses: codecov/codecov-action@v3
with:
file: ./coverage.xml
name: codecov-umbrella
Linting:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
with:
fetch-depth: 0
- name: Set up Python
uses: actions/setup-python@v4
with:
python-version: '3.x'
- name: Install linters
run: pip install .[lint]
- name: Python info
run: |
which python
python --version
- name: Installed packages
run: pip list
- name: Run flake8
run: flake8 src test conftest.py
- name: Run pydocstyle
run: pydocstyle src
- name: Run mypy
run: mypy src
continue-on-error: true