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Allow nonisomorphic 2d #91

Merged
merged 4 commits into from
Mar 13, 2019
Merged

Allow nonisomorphic 2d #91

merged 4 commits into from
Mar 13, 2019

Commits on Mar 13, 2019

  1. Added an option to allow_nonisomorphic_2d 

    Sometimes we don't read the 2D graph correctly (e.g., for birads)
This option allows ARC to optimize the most stable conformer even if no
conformer was found to be isomorphic to the 2D graph representation of
the species.
    @alongd
    alongd committed Mar 13, 2019
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  2. Return None if xyz is None in molecules_from_xyz

    @alongd
    alongd committed Mar 13, 2019
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  3. Minor: report possible rotors found

    @alongd
    alongd committed Mar 13, 2019
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  4. Fix units when reporting conformers in species geometry folder 

    Also report when the conformer failed (xyz could be None)
    @alongd
    alongd committed Mar 13, 2019
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