This repository contains validation tests for HOOMD-blue. The workflows are organized in a signac workspace and use row.
Clone this repository:
git clone https://github.com/glotzerlab/hoomd-validation.git
Then change to the repository's directory:
cd hoomd-validation
- Install the requirements (see below) into a Python environment of your choice.
- Copy
hoomd_validation/config-sample.toml
tohoomd_validation/config.toml
and set the parameters as desired. Each option is documented by a comment in the sample configuration file. - Initialize the signac project directories and create
workflow.toml
.python3 hoomd_validation/project.py init
- Configure row as necessary for your workstation or HPC resources.
Note:
project.py init
will overwriteworkflow.toml
.
Run
row submit
To submit the first stage of the workflow. Wait for all the jobs to complete, then run
row submit
again to start the second stage. Most subprojects in the validation
workflow have 4 stages ending with compare_modes
.
Note: You can execute a single subproject with `row submit --action 'subproject_name.*'
After you execute compare_mode
, inspect the svg
files saved in the repository root.
You can also run the provided signac-dashboard application to explore the results in a
web browser:
python3 dashboard.py run
- h5py
- hoomd >= 4.6.0
- matplotlib
- numpy
- rtoml
- scipy
- signac >= 2.2.0
- signac-dashboard [optional]