Code

Terachem#1788

Code

Merged

mjohnson541 merged 13 commits intomasterReactionMechanismGenerator/RMG-Py:masterfrom terachemReactionMechanismGenerator/RMG-Py:terachemCopy head branch name to clipboardNov 22, 2019

+50,290-103

Commits

Commits on Nov 21, 2019

• Relocated all ESS log classes to a designated subfolder

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• Minor: Replaced f.read().splitlines() with f.readlines() in QChem log

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• Minor style modifications throughout Arkane

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• Added TeraChemLog

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• Tests: Added tests for TeraChemLog

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• Added TeraChemLog to Arkane statmech

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• Added TeraChem to determine_qm_software()

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• Tests: Added utilTests

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• Added functionalities for calculating moments of inertia from xyz

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• Tests: Added TestMomentOfInertia to Arkane common test

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• Add translation and rotation modes if missing from species.conformer

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• Minor: Improved lower conformer in scan warning

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• Minor: Docstring corrections to Molecule.get_deterministic_sssr

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