-
Notifications
You must be signed in to change notification settings - Fork 1
162 lines (142 loc) · 4.21 KB
/
ci.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
name: CI
on:
push:
branches:
- main
pull_request:
branches:
- main
schedule:
- cron: "9 16 * * 1"
jobs:
build:
defaults:
run:
shell: bash -l {0}
strategy:
fail-fast: false
matrix:
cfg:
- label: Py-min
python-version: "3.8"
runs-on: ubuntu-latest
pytest: ""
- label: Py-max
python-version: "3.12"
runs-on: ubuntu-latest
pytest: ""
#pytest: "-k 'not (hes2 or qchem)'"
name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}"
runs-on: ${{ matrix.cfg.runs-on }}
steps:
- uses: actions/checkout@v4
with:
fetch-depth: 0
- name: Write a Conda Env File
run: |
cat > export.yaml <<EOF
name: test
channels:
- conda-forge
- nodefaults
dependencies:
# Build
- setuptools
- setuptools-scm
# Core
- python
- qcengine
- pydantic
# Testing
- pytest
- zstandard
- pytest-cov
- codecov
EOF
if [[ "${{ runner.os }}" == "Linux" ]]; then
:
if [[ "${{ matrix.cfg.label }}" == "Py-min" ]]; then
sed -i "s;pydantic;pydantic=1;g" export.yaml
fi
fi
# model sed for L/W
# sed -i "s;;;g" export.yaml
# model sed for M
# sed -E -i.bak "s;;;g" export.yaml
cat export.yaml
- name: Create Environment
uses: conda-incubator/setup-miniconda@v3
with:
activate-environment: test
environment-file: export.yaml
python-version: ${{ matrix.cfg.python-version }}
auto-activate-base: false
show-channel-urls: true
add-pip-as-python-dependency: true
channels: conda-forge,nodefaults
- name: Special Config - QCElemental Dep
if: false
run: |
conda remove qcelemental --force
python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps
- name: Special Config - QCEngine Dep
if: false
#if: "(startsWith(matrix.cfg.label, 'Psi4')) || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')"
run: |
conda remove qcengine --force
- name: Environment Information
run: |
conda info
conda list
- name: Install QCManyBody
run: |
python -m pip install . --no-deps
- name: PyTest
run: |
pytest -rws -v ${{ matrix.cfg.pytest }} --cov=qcmanybody --color=yes --cov-report=xml qcmanybody/ tests/
- name: CodeCov
uses: codecov/codecov-action@v3
release_sphinx:
if: false
needs: [build]
defaults:
run:
shell: bash -l {0}
strategy:
fail-fast: false
matrix:
cfg:
- conda-env: docs-cf
python-version: 3.8
label: Sphinx
runs-on: ubuntu-latest
name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }}"
runs-on: ${{ matrix.cfg.runs-on }}
steps:
- uses: actions/checkout@v3
- name: Create Environment
uses: conda-incubator/setup-miniconda@v2
with:
activate-environment: test
environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml
python-version: ${{ matrix.cfg.python-version }}
auto-activate-base: false
miniforge-variant: Mambaforge
use-mamba: true
add-pip-as-python-dependency: true
channels: conda-forge
- name: Environment Information
run: |
mamba info
mamba list --show-channel-urls
- name: Build Documentation
run: |
python -m pip install . --no-deps
cd docs
make html
- name: GitHub Pages Deploy
uses: JamesIves/[email protected]
if: github.event_name == 'push' && github.repository == 'MolSSI/QCEngine' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' )
with:
branch: gh-pages
folder: docs/build/html