PyMolecule

TODO:.

TODO:

Development

We use pixi to manage Python environments and simplify the developer workflow. Once you have pixi installed, move into pymolecule directory (e.g., cd pymolecule) and install the environment using the command

pixi install

Now you can activate the new virtual environment using

pixi shell

Installation

Clone the repository:

git clone https://github.com/durrantlab/pymolecule

Install pymolecule using pip after moving into the directory.

pip install .

This will install all dependencies and pymolecule into your current Python environment.

License

This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see https://www.gnu.org/licenses/.