# The master WEST configuration file for a simulation.
# vi: set filetype=yaml :
---
west: 
  system:
    driver: adaptive.System
    module_path: $WEST_SIM_ROOT
  drivers:
    sim_manager: manager.WESimManager 
    module_path: $WEST_SIM_ROOT
    we_driver: driver.WEDriver
  propagation:
    max_total_iterations: 100
    max_run_wallclock:    168:00:00
    propagator:           executable
    gen_istates:          false
  data:
    west_data_file: west.h5
    datasets:
      - name: pcoord # store progress coordinates with HDF5 scale/offset
        dtype: float32
        scaleoffset: 4 # with 4 decimal places of precision
      - name:        coord
        dtype:       float32
        scaleoffset: 3
    data_refs:
      segment:       $WEST_SIM_ROOT/traj_segs/{segment.n_iter:06d}/{segment.seg_id:06d}
      basis_state:   $WEST_SIM_ROOT/bstates/{basis_state.auxref}
      initial_state: $WEST_SIM_ROOT/istates/{initial_state.iter_created}/{initial_state.state_id}.rst
  plugins:
  executable:
    environ:
      PROPAGATION_DEBUG: 1
    datasets:
      - name:    coord
        enabled: false
    propagator:
      executable: $WEST_SIM_ROOT/westpa_scripts/runseg.sh
      stdout:     $WEST_SIM_ROOT/seg_logs/{segment.n_iter:06d}-{segment.seg_id:06d}.log
      stderr:     stdout
      stdin:      null
      cwd:        null
      environ:
        SEG_DEBUG: 1
    get_pcoord:
      executable: $WEST_SIM_ROOT/westpa_scripts/get_pcoord.sh
      stdout:     pcoord.log 
      stderr:     pcoord.err
    gen_istate:
      executable: $WEST_SIM_ROOT/westpa_scripts/gen_istate.sh
      stdout:     /dev/null 
      stderr:     stdout
    post_iteration:
      enabled:    true
      executable: $WEST_SIM_ROOT/westpa_scripts/post_iter.sh
      stdout:     post_iter.log
      stderr:     stdout
    pre_iteration:
      enabled:    false
      executable: $WEST_SIM_ROOT/westpa_scripts/pre_iter.sh
      stdout:     pre_iter.log
      stderr:     stdout
  # Settings for w_ipa, an interactive analysis program that can also automate analysis.
  analysis:
     directory: ANALYSIS                # specify the directory all analysis files should exist in.
     kinetics:                          # general options for both kinetics routines.
       step_iter: 1 
       evolution: cumulative
       extra: [ 'disable-correl' ]
     analysis_schemes:                  # Analysis schemes.  Required: name (TEST), states, and bins
       TEST:
         enabled: True
         bins:
           - type: RectilinearBinMapper
             boundaries: 
               - [0.0, 30.0, 70, 'inf']
         states:
           - label: bound
             coords: 
               - [0.0]
           - label: unbound
             coords: 
               - [70]