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1 parent e08ce78 commit f716b5bCopy full SHA for f716b5b
2 files changed
examples/thermoEstimator/run.sh
@@ -1,4 +1,4 @@
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#!/bin/bash
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# Run the thermo estimator on the given thermo input file
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-python $RMGpy/thermoEstimator.py input.py
+python ../../thermoEstimator.py input.py
rmgpy/qm/molecule.py
@@ -202,7 +202,7 @@ def createGeometry(self):
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def generateQMData(self):
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"""
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- Calculate the QM data and return a QMData object, or None if it fails.
+ Calculate the QM data somehow and return a CCLibData object, or None if it fails.
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logging.debug("{0} calculation".format(self.__class__.__name__))
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if self.verifyOutputFile():
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