propti_run.py

#!/usr/bin/env python3
import sys
import os
import numpy as np
import copy
import pandas as pd
import shutil as sh
import pickle
import propti as pr
import logging
import argparse

import mpi4py
mpi4py.rc.recv_mprobe = False

from mpi4py import MPI
comm = MPI.COMM_WORLD
print('Starting PROPTI on MPI rank {} out of {} ranks.'.format(comm.Get_rank(),
                                                               comm.Get_size()))


parser = argparse.ArgumentParser()
parser.add_argument("root_dir", type=str,
                    help="optimisation root directory")
cmdl_args = parser.parse_args()

setups = None  # type: pr.SimulationSetupSet
ops = None  # type: pr.ParameterSet
optimiser = None  # type: pr.OptimiserProperties

in_file = open('propti.pickle.init', 'rb')
ver, setups, ops, optimiser = pickle.load(in_file)
in_file.close()

# Check if PROPTI version is same as in pickle file
# else upgrade files to new values using defaults.
dict_of_upgrades = {}
if ver.ver_propti != pr.Version(setups[0]).ver_propti:
    temp = setups.upgrade()
    dict_of_upgrades["setups"] = temp
    temp = ops.upgrade()
    dict_of_upgrades["ops"] = temp
    temp = optimiser.upgrade()
    dict_of_upgrades["optimiser"] = temp
    ver = pr.Version(setups[0])
    logging.warning("Pickle init file is old. Upgrading...")
    logging.warning("Optimization run with defaults for missing parameters.")
    logging.warning("Following data was upgraded: " + str(dict_of_upgrades))  # TODO: pPRINT?
    # Create new pickle file
    out_file = open('new_propti.pickle.init', 'wb')
    pickle.dump((ver, setups, ops, optimiser), out_file)
    out_file.close()

if ver.flag_propti != 0:
    logging.warning("No git. PROPTI version is represented as a hash.")
if ops is None:
    logging.critical("Optimisation parameter are not defined.")
if setups is None:
    logging.critical("Simulation setups are not defined.")
if optimiser is None:
    logging.critical("Optimiser properties are not defined.")

print(ver, setups, ops, optimiser)

res = pr.run_optimisation(ops, setups, optimiser)

print(ops)

out_file = open('propti.pickle.finished', 'wb')
pickle.dump((ver, setups, ops, optimiser), out_file)
out_file.close()