import os.path import numpy as np import re from collections import Counter import sys #local imports #global variables reactions = None try: from scoop import shared from scoop.futures import map as map_ from scoop import logger as logging logging.setLevel(20)#10 : debug, 20: info except ImportError: map_ = map import logging logging.error('Import Error!') from rmgpy.chemkin import getSpeciesIdentifier, loadChemkinFile from rmgpy.rmg.main import RMG from rmgpy.solver.base import TerminationTime, TerminationConversion from workerwrapper import WorkerWrapper """ Guidelines for input: - Do not use the annotated chemkin file as input! - """
orig_conv = compute_conversion(target_label, reactionModel, reactionSystem, index,\ rmg.absoluteTolerance, rmg.relativeTolerance) tols = [0.7, 1e-3, 1e-6] for tol in tols: conv = reduce_compute(tol, target_label, reactionModel, rmg, index) self.assertIsNotNone(conv) def test_optimize(self): rmg = OptimizeTest.rmg target_label = OptimizeTest.target_label error = OptimizeTest.error reactionModel = rmg.reactionModel atol, rtol = rmg.absoluteTolerance, rmg.relativeTolerance index = 0 reactionSystem = rmg.reactionSystems[index] #compute original target conversion Xorig = compute_conversion(target_label, reactionModel, reactionSystem, index,\ rmg.absoluteTolerance, rmg.relativeTolerance) # optimize reduction tolerance tol = optimize_tolerance(target_label, reactionModel, rmg, index, error, Xorig) self.assertAlmostEqual(1e-04, tol) if __name__ == '__main__' and os.environ.get('IS_ORIGIN', "1") == "1": logging.setLevel(20) unittest.main()
import os.path import numpy as np import re from collections import Counter import sys #local imports #global variables reactions = None try: from scoop import shared from scoop.futures import map as map_ from scoop import logger as logging logging.setLevel(20) #10 : debug, 20: info except ImportError: map_ = map import logging logging.error('Import Error!') from rmgpy.chemkin import getSpeciesIdentifier, loadChemkinFile from rmgpy.rmg.main import RMG from rmgpy.solver.base import TerminationTime, TerminationConversion from workerwrapper import WorkerWrapper """ Guidelines for input: - Do not use the annotated chemkin file as input! - """