Source code for tfep.utils.plumed

#!/usr/bin/env python

"""
Wrapper and analysis for simulations ran with PLUMED.
"""

# =============================================================================
# UTILITY FUNCTIONS
# =============================================================================

[docs] def check_plumed_is_installed(): """Check that the plumed executable can be found and raise an error otherwise. Raises ------ RuntimeError If the executable could not be found. """ import shutil if shutil.which('plumed') is None: raise RuntimeError(f'Cannot find the plumed program installed. Please check ' 'that it is installed correctly and the $PLUMED_KERNEL is set.')