A workflow to generate the structures of cluster system by Basin-Hopping Monte Carlo algorithm
It is suggested to create a virtual environment via conda for your project. After your conda environment is activated, run the following command to install necessary packages.
pip install .
You have to prepare an input.json file, which can refer to template input files in the examples folder. Here, we only offer the example which use cp2k or Deep-SE model to run geometry optimizations. And we also offer a model in the examples/lammps folder to test the workflow. Other calculators will be given in the future. Now you can run the workflow through nohup command.
nohup BHMC input.json 1>log 2>err &