Installation

For a basic installation, simply clone this repository and run:

git clone https://github.com/fjclark/maize-biosimspace.git
cd maize-biosimspace
mamba env create -f env-users.yml
mamba activate maize-biosimspace
pip install --no-deps ./

Ensure that the required AMBER, GROMACS, and NAMD executables are available in your environment if you plan to use the relevant nodes.

If you want to keep up-to-date with the latest changes to the core, clone maize, switch to the directory, and run (in the same conda environment):

pip install --no-deps ./

If you plan on developing, you should use env-dev.yml instead and use the -e flag for pip.

git clone https://github.com/fjclark/maize-biosimspace.git
cd maize-biosimspace
mamba env create -f env-dev.yml
mamba activate maize-biosimspace
pip install -e --no-deps ./