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feat: update ligand group method #89

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feat: update ligand group method

feat: update ligand group method #89

Workflow file for this run

.github/workflows/ci_test_tools.yml at 5969ffd
name: Uni-Dock Tools CI/CD
on:
push:
branches:
- '**ci**'
pull_request:
branches:
- main
jobs:
flake8:
continue-on-error: true
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v5
with:
python-version: 3.11
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install flake8
- name: Run flake8 formating
working-directory: ./unidock_tools
run: |
flake8 src --exit-zero
pyright:
continue-on-error: true
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v5
with:
python-version: 3.11
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install pyright
- name: Run pyright check
id: pyright_check
working-directory: ./unidock_tools
run: |
pyright src
tests:
if: ${{ always() }}
needs: [flake8,pyright]
runs-on: nvidia
container:
image: dptechnology/unidock_tools
options: --gpus all
steps:
- name: checkout repo
uses: actions/checkout@v4
- name: install unidock
working-directory: ./unidock
run: |
apt-get update && apt-get install -y ninja-build
mkdir build
cd build
cmake .. -G Ninja -DCMAKE_BUILD_TYPE=Release
cmake --build .
cmake --install .
cd ..
- name: check env
run: |
unidock --version
confgen --version
which python
- name: install tools
working-directory: ./unidock_tools
run: |
pip install .
- name: run unit-test
working-directory: ./unidock_tools
run: |
pip install pytest pytest-cov
pytest tests/ut -vv --cov --cov-report term
- name: run application e2e test
working-directory: ./unidock_tools
run: |
pytest tests/applications -vv --cov --cov-report term