def load(self):
"""
Load the contents of the input file into a PressureDependenceJob object.
"""
from rmgpy.cantherm.pdep import PressureDependenceJob
from rmgpy.cantherm.input import loadInputFile
# Seed with a PdepJob object
if self.pdep is None:
self.pdep = PressureDependenceJob(network=None)
if self.inputFileExists():
jobList = loadInputFile(self.getInputFilename())
assert len(jobList) == 1
job = jobList[0]
if isinstance(job, PressureDependenceJob) is False:
raise Exception('Input file given did not provide a pressure dependence network.')
self.pdep = job
self.pdep.initialize()
if self.pdep.network is not None:
self.title = self.pdep.network.label
self.save()
return self.pdep.network
def load(self):
"""
Load the contents of the input file into a PressureDependenceJob object.
"""
from rmgpy.cantherm.pdep import PressureDependenceJob
from rmgpy.cantherm.input import loadInputFile
# Seed with a PdepJob object
if self.pdep is None:
self.pdep = PressureDependenceJob(network=None)
if self.inputFileExists():
jobList = loadInputFile(self.getInputFilename())
assert len(jobList) == 1
job = jobList[0]
if isinstance(job, PressureDependenceJob) is False:
raise Exception(
'Input file given did not provide a pressure dependence network.'
)
self.pdep = job
self.pdep.initialize()
if self.pdep.network is not None:
self.title = self.pdep.network.label
self.save()
return self.pdep.network
def execute(self):
"""
Execute, in order, the jobs found in input file specified by the
`inputFile` attribute.
"""
# Initialize the logging system (both to the console and to a file in the
# output directory)
self.initializeLog(self.verbose, os.path.join(self.outputDirectory, "cantherm.log"))
# Print some information to the beginning of the log
self.logHeader()
# Load the input file for the job
self.jobList = loadInputFile(self.inputFile)
logging.info("")
# Initialize (and clear!) the output file for the job
outputFile = os.path.join(self.outputDirectory, "output.py")
with open(outputFile, "w") as f:
pass
# Run the jobs
for job in self.jobList:
job.execute(outputFile=outputFile)
# Print some information to the end of the log
self.logFooter()
def loadInputFile(self, inputFile):
"""
Load a set of jobs from the given `inputFile` on disk. Returns the
loaded set of jobs as a list.
"""
self.inputFile = inputFile
self.jobList = loadInputFile(self.inputFile)
logging.info('')
return self.jobList
def loadInputFile(self, inputFile):
"""
Load a set of jobs from the given `inputFile` on disk. Returns the
loaded set of jobs as a list.
"""
self.inputFile = inputFile
self.jobList = loadInputFile(self.inputFile)
logging.info('')
return self.jobList
