diff --git a/rmgpy/molecule/adjlist.py b/rmgpy/molecule/adjlist.py index c2d2bc0ba1b..a1a16459349 100644 --- a/rmgpy/molecule/adjlist.py +++ b/rmgpy/molecule/adjlist.py @@ -35,6 +35,7 @@ import logging import warnings import re +import numpy as np from .molecule import Atom, Bond, getAtomType from .group import GroupAtom, GroupBond from .element import getElement, PeriodicSystem diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 17f03548bac..131259241cb 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -2329,7 +2329,7 @@ def pickWildcards(self): atom2.bonds[atom1].order = bond12.order continue - atom1Bonds = atom1.countBonds() + atom1Bonds = atom1.countBonds() # countBonds list must match getFeatures list atom2Bonds = atom2.countBonds() requiredFeatures1 = [atom1Features[x][0] - atom1Bonds[x] if atom1Features[x] else 0 for x in range(len(atom1Bonds))] requiredFeatures2 = [atom2Features[x][0] - atom2Bonds[x] if atom2Features[x] else 0 for x in range(len(atom2Bonds))] diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index 4586b57ff52..2bf5de064cf 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -364,6 +364,9 @@ def loadDatabase(self): #check libraries self.checkLibraries() + if self.bindingEnergies: + self.database.thermo.setDeltaAtomicAdsorptionEnergies(self.bindingEnergies) + #set global variable solvent if self.solvent: global solvent @@ -937,12 +940,11 @@ def execute(self, **kwargs): self.generateCanteraFiles(os.path.join(self.outputDirectory, 'chemkin', 'chem.inp')) self.generateCanteraFiles(os.path.join(self.outputDirectory, 'chemkin', 'chem_annotated.inp')) except EnvironmentError: - logging.error('Could not generate Cantera files due to EnvironmentError. Check read\write privileges in output directory.') + logging.exception('Could not generate Cantera files due to EnvironmentError. Check read\write privileges in output directory.') except Exception: logging.exception('Could not generate Cantera files for some reason.') self.check_model() - # Write output file logging.info('') logging.info('MODEL GENERATION COMPLETED') diff --git a/rmgpy/solver/base.pyx b/rmgpy/solver/base.pyx index 35373ece61c..39bb93ba2b6 100644 --- a/rmgpy/solver/base.pyx +++ b/rmgpy/solver/base.pyx @@ -207,6 +207,7 @@ cdef class ReactionSystem(DASx): if conditions: isConc = hasattr(self,'initialConcentrations') + # ToDo: I think this block is incompatible with surface.pyx catalyst reactors keys = conditions.keys() if 'T' in keys and hasattr(self,'T'): self.T = Quantity(conditions['T'],'K')