basinvolume

A library to calculate basin volumes for the basins of attraction of the energy minima of jammed packings.

Installation

We recommend creating a conda environment to work with the package. basinvolume builds on pele, mcpele and PyCG_DESCENT, which are installed first:

conda create -n basinvolume -c conda-forge python compilers sundials eigen blas-devel mpi4py
conda activate basinvolume
pip install git+https://github.com/martiniani-lab/pele
pip install git+https://github.com/martiniani-lab/mcpele
pip install git+https://github.com/martiniani-lab/PyCG_DESCENT
pip install git+https://github.com/martiniani-lab/basinvolume

If the machine already has gcc, g++ and gfortran (e.g. sudo apt install gcc g++ gfortran), leave out compilers for a much smaller environment.

Development

From a clone, in the same environment:

pip install .                  # install, or
python setup.py build_ext -i   # build in place; then put the clone on PYTHONPATH

Build options are environment variables: BV_BUILD_TYPE=Debug, BV_JOBS=8, and BV_NATIVE=1 (add -march=native; off by default).

Tests

pip install pytest
OMP_NUM_THREADS=1 pytest --pyargs basinvolume

Contributors

This repository was migrated from Bitbucket, so GitHub's contributors does not reflect the actual authorship. The contributors are,

• Julian Schrenk
• Stefano Martiniani
• Johannes Gasteiger, né Klicpera
• Praharsh Suryadevara
• Mathias Casiulis
• Philipp Hoellmer
• Jacob Stevenson