REweight COMmittee(RECOM)

Introduction

Developer: Yongbin Zhuang

A simple python package to reweight quantity from committee simulation

Installation

pip install .

Usage

Prepare

Prepare file: config.json, ml_pot.dat, quantity.dat

ml_pot.dat: store the potential value in a matrix, so if we have 4 committee potentials, the shape will be (frame_number, 4), the potential unit must be eV.

quantity.dat: store the quantity value for every frame in matrix, so if we have radial distribution function with 200 bins, that is 200 quantities for one frame, the shape will be (frame_number, 200)

config.json:

{                                                          
   "pot_file": "./input/ml_pot.dat",                                             
   "quant_file": "./input/gr_list_O_O.dat",                                      
   "temp": 300,                                                                  
   "reweight_method": "Direct",                                                  
   "new_alpha": 3.15,                                                             
   "old_alpha": 3.15                                                             
 }

"pot_file": path to ml_pot.dat file

"quant_file": path to quantity file

"temp": temperature in kelvin

"reweight_method": the method used to reweight the potential, you can choose Direct or Asymptotic

"new_alpha": new alpha to rescale the potential, if you don't want to rescale it again, then just set same value in new_alpha and old_alpha

"old_alpha": the alpha value corresponding to the ml_pot.dat

Command Usage

Show help

recom -h

Run the reweight

recom run config.json

Extract the potential energy from ipi extra file

recom extract simulation.extra_0 4

If a conversion of energy unit is needed

#this will multiply the energy with 27.2114
recom extract simulation.extra_0 4 --factor 27.2114

robinzyb / RECOM