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Put the source code of openmm dmff plugin to the backend of DMFF project #382

Put the source code of openmm dmff plugin to the backend of DMFF project

Put the source code of openmm dmff plugin to the backend of DMFF project #382

Workflow file for this run

name: DMFF's python tests.
on:
push:
pull_request:
jobs:
build:
runs-on: ubuntu-latest
strategy:
matrix:
python-version: [3.9]
steps:
- uses: actions/checkout@v2
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install Dependencies
run: |
source $CONDA/bin/activate
conda create -n dmff -y python=${{ matrix.python-version }} numpy openmm==7.7.0 mdtraj=1.9.7 pytest rdkit biopandas openbabel -c conda-forge
conda activate dmff
pip install --upgrade pip
pip install jax==0.3.15 jaxlib==0.3.15 jax_md==0.2.0 pymbar==4.0.1 chex==0.1.4 dm-haiku==0.0.7 tqdm
- name: Install DMFF
run: |
source $CONDA/bin/activate dmff && pip install .
- name: Run Tests
run: |
source $CONDA/bin/activate dmff
pytest -vs tests/test_classical/*
pytest -vs tests/test_common/*
pytest -vs tests/test_admp/*
pytest -vs tests/test_api.py
pytest -vs tests/test_utils.py
pytest -vs tests/test_mbar/*