mdstudio/cerise-mdstudio-mock repository overview

⁠Mock Cerise specialisation for MDStudio

This repository contains a Cerise specialisation for MDStudio which returns the same static answer to any workflow.

This is intended as a mock for testing components that use cerise-mdstudio to run jobs on a cluster, so that the tests can run without needing an actual cluster with credentials and other such complicating factors.

⁠Running

⁠Install the service via Docker

Get the specialised service from Docker:

docker pull mdstudio/cerise-mdstudio-mock

⁠Start it

docker run --name=cerise-mdstudio-mock -p 29593-29594:29593-29594 mdstudio/cerise-mdstudio-mock

⁠Run a job

Now we can submit an example Gromit/GROMACS job, using a virtual environment to keep the dependencies away from the rest of the system:

cd examples/
virtualenv -p python3 venv
. venv/bin/activate
pip3 install bravado
python3 run_md.py

This will take about 2 minutes to complete.

⁠Legal Notes

This repository is covered by the following license grant:

Copyright 2018 Netherlands eScience Center and VU University Amsterdam

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at

   http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.