Added w_ipa analysis section to west.cfg
@@ -6,8 +6,8 @@ west:
driver: system.System
module_path: $WEST_SIM_ROOT
propagation:
- max_total_iterations: 10
- max_run_wallclock: 6:00:00
+ max_total_iterations: 100
+ max_run_wallclock: 24:00:00
propagator: executable
gen_istates: true
block_size: 10000
@@ -58,3 +58,27 @@ west:
enabled: false
executable: $WEST_SIM_ROOT/westpa_scripts/pre_iter.sh
stderr: stdout
+ analysis:
+ # Settings for w_ipa, an interactive analysis program that can also automate analysis.
+ directory: ANALYSIS # specify the directory all analysis files should exist in.
+ postanalysis: True # should the routines for w_reweight be run?
+ kinetics: # general options for both kinetics routines.
+ # Command line arguments with values should be specified as key: value (see below)
+ # Command line arguments that are flags without values should be included as a list value
+ # in the extra key (extra: [ 'disable-correl', 'disable-bootstrap' ])
+ # These are global options for each scheme; individual schemes can have different values,
+ # set in their respective section.
+ step_iter: 10
+ evolution: cumulative
+ extra: [ 'disable-correl' ]
+ analysis_schemes: # Analysis schemes. Required: name (TEST), states, and bins
+ TEST:
+ enabled: True
+ states:
+ - label: unbound
+ coords: [[8.0]]
+ - label: bound
+ coords: [[3.99]]
+ bins:
+ - type: RectilinearBinMapper
+ boundaries: [[0.0,4.0,8.00,100000]]
