Tools for the analysis of Full Atomistic Simulations of GMPLab
These instructions will get you a copy of the project up and running on your local machine for development and testing purposes. See deployment for notes on how to deploy the project on a live system.
Python package dependencies are contained in the environment.yml file from which a conda enviroment can be created.
conda env create -f environment.yml
To install the package the fortran code needs to be compiled. In order to do that gfortran compiler needs to be installed in the machine. To compile it is just sufficient to execute.
python setup.py compile
A pamm executable will be stored in the pamm/bin folder. The next step after having installed the environment is to install the package into it either via
python setup.py install
or for development purposes via
python setup.py develop
In order to build docker images following command should be used
docker build -t gmplabtools .
Running image is pretty straight forward. Following command opens containers terminal.
docker run --rm -it -v $PWD:/home/gmplabtools gmplabtools
We can also build a pamm by running
docker run --rm -v $PWD:/home/gmplabtools gmplabtools python setup.py compile
This project is licensed under the MIT License - see the LICENSE.md file for details.