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sevyharrisrwest
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add ADS explanation to docstring of extract_source_from_comment
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rmgpy/data/thermo.py

Lines changed: 4 additions & 2 deletions
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@@ -2716,11 +2716,13 @@ def extract_source_from_comments(self, species):
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Parses the verbose string of comments from the thermo data of the species object,
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and extracts the thermo sources.
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Returns a dictionary with keys of either 'Library', 'QM', and/or 'GAV'.
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Returns a dictionary with keys of 'Library', 'QM', 'ADS', and/or 'GAV'.
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Commonly, species thermo are estimated using only one of these sources.
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However, a radical can be estimated with more than one type of source, for
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instance a saturated library value and a GAV HBI correction, or a QM saturated value
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and a GAV HBI correction.
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and a GAV HBI correction. Adsorbates can be estimated using a single library
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for the adsorbate or a combination of a gas phase library for the
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gas phase portion and an adsorption correction.
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source = {'Library': String_Name_of_Library_Used,
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'QM': String_of_Method_Used,

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