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Add OpenMM module #1739

Add OpenMM module

Add OpenMM module #1739

Workflow file for this run

name: tests
on:
push:
branches: [main]
pull_request:
branches: [main]
env:
CNS_EXEC: ${{ github.workspace }}/bin/cns
PYTHONPATH: ${{ github.workspace }}/src
jobs:
unit:
runs-on: ubuntu-latest
strategy:
matrix:
python-version: [3.9]
steps:
- uses: actions/checkout@v2
with:
submodules: recursive
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install system dependencies
run: |
sudo apt-get update
sudo apt-get install openmpi-bin libopenmpi3 libopenmpi-dev
- name: install dependencies
run: |
python -m pip install pip==23.1.2 setuptools==67.7.2 wheel==0.40.0
pip install virtualenv==20.23.0 tox==4.5.1.1
- name: install HADDOCK
run: |
pwd
ls -lsa
mkdir bin
touch bin/cns
cd src/fcc/src
chmod u+x Makefile
./Makefile 2>%1 >/dev/null || true
cd -
cd src/fast-rmsdmatrix/src
chmod u+x Makefile
make fast-rmsdmatrix
cd -
- name: types
run: tox -e types
- name: unit tests
run: tox -e test
- uses: codacy/codacy-coverage-reporter-action@v1
if: ${{ github.event_name != 'pull_request' || github.event.pull_request.head.repo.full_name == github.repository }}
with:
project-token: ${{ secrets.CODACY_PROJECT_TOKEN }}
coverage-reports: ./coverage.xml
integration:
needs: unit
runs-on: ubuntu-latest
if: ${{ github.event_name != 'pull_request' || github.event.pull_request.head.repo.full_name == github.repository }}
strategy:
matrix:
python-version: [3.9]
steps:
- uses: actions/checkout@v2
with:
submodules: recursive
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install system dependencies
run: |
sudo apt-get update
sudo apt-get install openmpi-bin libopenmpi3 libopenmpi-dev
- name: install dependencies
run: |
python -m pip install pip==23.1.2 setuptools==67.7.2 wheel==0.40.0
pip install virtualenv==20.23.0 tox==4.5.1.1
- name: install HADDOCK
run: |
pwd
ls -lsa
mkdir bin
touch bin/cns
cd src/fcc/src
chmod u+x Makefile
./Makefile 2>%1 >/dev/null || true
cd -
cd src/fast-rmsdmatrix/src
chmod u+x Makefile
make fast-rmsdmatrix
cd -
- name: install integration dependencies
run: |
curl ${{ secrets.CNS_LINK }} -o $CNS_EXEC -s
chmod +x $CNS_EXEC
- name: run integration tests
run: tox -e integration