Paths

Legacy configuration

These path settings are primarily used by the server-client architecture. For standalone client usage (the common case), the default paths are sufficient and this section can be left unconfigured.

The akmc, basin hopping, parallel replica, and escape rate drivers create the results directory before they open the log or lockfile.

Configuration

[Paths]
pydantic model eon.schema.PathsConfig[source]
Fields:

  • main_directory (str)

  • jobs_out (str)

  • jobs_in (str)

  • incomplete (str)

  • states (str)

  • results (str)

  • potential_files (str)

  • bh_minima (str)

  • kdb_scratch (str)

  • kdb (str)

  • superbasins (str)

  • superbasin_recycling (str)

  • scratch (str)

field main_directory: str = './'

This is the root directory of the simulation. Configuration files and the initial reactant are here and by default all of the simulation data will be stored under this directory.

field jobs_out: str = None

Directory for job outputs.

field jobs_in: str = None

Directory for job inputs.

field incomplete: str = None

Directory for incomplete jobs.

field states: str = None

Directory where all of the information about individual states is located.

field results: str = None

Directory for storing results.

field potential_files: str = None

Directory for extra files needed by the client for the potential.

field bh_minima: str = None

Directory for BH minima.

field kdb_scratch: str = None

Directory for KDB scratch files.

field kdb: str = None

Directory for KDB files.

field superbasins: str = None

Directory for superbasins.

field superbasin_recycling: str = None

Directory for superbasin recycling.

field scratch: str = None

Directory for scratch files.