squeezeMD
Molecular Dynamics pipeline
- Free software: GNU General Public License v3
- Documentation: https://squeezemd.readthedocs.io.
Features
- TODO
- Adjust MD according to ChatGPT
- Add mutations to Surface by introducting single parameters and derive location of last_frame. Do proper error handling
Installation
- Download this github repository:
> git clone ..
2. Install the squeezemd by executing > cd sequeezeMD conda env create -f squeezeMD.yml or use mamba conda install -c conda-forge mamba mamba env create -f squeezeMD.yml
1. Download this GitHub repository:
`git clone ..`
2. Install the squeezeMD by executing
`
cd squeezeMD \
conda env create -f squeezeMD.yml
`
Demo workflow
1. The workflow can be tested by performing the following commands:
`bash
squeeze --resources gpu=1 -j4 -n
`
2. If this works run the pipeline
`
squeeze --resources gpu=1 -j4
`
Infos
- Python Package and terminal: https://python-packaging.readthedocs.io/en/latest/command-line-scripts.html
- Github workflow pypi: https://github.com/pypa/packaging.python.org/blob/main/source/guides/github-actions-ci-cd-sample/publish-to-test-pypi.yml
Execute
`
python3 setup.py sdist && pip3 install --upgrade .
twine upload --verbose dist/squeezemd-0.1.5.tar.gz
`
Credits
This package was created with Cookiecutter and the audreyr/cookiecutter-pypackage project template.
