This repository is the start of the re-writing of LUNAR (https://github.com/CMMRLab/LUNAR), to allow LUNAR's abilities to be easily scriptable in Python and allow for quicker and easier generation of documentation using doc strings and sphinx. This repository will eventually be added to PyPi, but during the initial development will be used as a locally installed version using pip
To perform a local install using pip you will run the following command (based on how Python was installed) in the first mooonpy/ directory (other files/folders should be seen like docs/ mooonpy/ LICENCE pyproject.toml ...). You will have to navigate to this folder in a command line prompt (based on how Python was installed).
- Anaconda (using Anaconda PowerShell Prompt or Anaconda Prompt)
- pip install -e .
- Windows (using cmd or PowerShell)
- python -m pip install -e .
- You agree to acknowledge the use of the LUNAR in any reports or publications of results obtained with the LUNAR by citing "LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations" at https://doi.org/10.1021/acs.jcim.4c00730.
- LUNAR is not responsible for the validity contents of any linked website and does not accept any liability for actions or consequences applying LUNAR codes.