squeezemd 0.3.5

Molecular Dynamics pipeline

========= squeezeMD

.. image:: https://img.shields.io/pypi/v/squeezemd.svg :target: https://pypi.python.org/pypi/squeezemd

.. image:: https://img.shields.io/travis/pruethemann/squeezemd.svg :target: https://travis-ci.com/pruethemann/squeezemd

.. image:: https://readthedocs.org/projects/squeezemd/badge/?version=latest :target: https://squeezemd.readthedocs.io/en/latest/?version=latest :alt: Documentation Status

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

1. 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:

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.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter .. _audreyr/cookiecutter-pypackage: https://github.com/audreyr/cookiecutter-pypackage

======= History

0.1.0 (2023-12-26)

• First release on PyPI.