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ReactionMechanismGenerator / ARC Public

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Allow ARCSpecies to be initialized with a conformer list file#104

Merged

alongd merged 12 commits intomasterReactionMechanismGenerator/ARC:masterfrom confsReactionMechanismGenerator/ARC:confsCopy head branch name to clipboard

Mar 28, 2019

+215-77

Conversation Commits12 (12)Checks Files changed

Commits

Commits on Mar 28, 2019

Ignore Paramiko warnings
alongd
committed
Copy orbitals file only if it exists
alongd
committed
Allow users to initialize an ARCSpecies object with its conformers
alongd
committed
Created a save_conformers_file() method in Scheduler
alongd
committed
Tests: Species initialization with a conformer list
alongd
committed
Don't re-run conformers for a species if already present
alongd
committed
Minor: Unit correction in docstring, added a debug log
alongd
committed
Don't write job to csv file when restarting
alongd
committed
Set default value of Species.conformer_energies entries to None
alongd
committed
Correctly assign a composite level to Species.opt_level for archiving
alongd
committed
Order atoms in converter only if both molecules are not None
alongd
committed
Minor: removed double space from submit scripts
alongd
committed

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