pyfeasst

Python package to run and analyze FEASST simulations. Install pyfeasst locally to match your local FEASST version:

pip install /path/to/feasst/pyfeasst

Juggle multiple pyfeasst versions with Python virtual environments:

sudo [apt,yum,brew,dnf] install python3-dev python3-venv
mkdir ~/.pyenv
cd ~/.pyenv
python3 -m venv feasst
source ~/.pyenv/feasst/bin/activate # may add this to your .bash_profile

Modules:

• accumulator
  • Accumulator
• cd
  • cd
• fstio
  • dict_to_argparse()
  • vector3d_to_list()
  • read_checkpoint()
  • all_sims_complete()
  • slurm_single_node()
  • run_single()
  • split()
  • run_simulations()
  • combine_tables_two_rigid_body()
• fstplot
  • val2map()
  • display()
• macrostate_distribution
  • MacrostateDistribution
  • splice()
  • splice_files()
  • read_appended()
  • splice_collection_matrix()
  • window_exponential()
• multistate_accumulator
  • splice_by_max_column()
  • splice_by_node()
  • splice()
• physical_constants
  • ElementaryCharge
  • BoltzmannConstant
  • AvogadroConstant
  • VacuumElectricPermittivity
  • MolarGasConstant
  • ESqPerAngstromToKJPerMol