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Use adaptive OneDMin radii #131

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Use adaptive OneDMin radii #131

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Commits on Jun 24, 2019

  1. Use adaptive r_min and r_max in OneDMin 

    Also added a memory attribute to OneDMin
    @alongd
    alongd committed Jun 24, 2019
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  2. Minor: Raise an error if no XYZ is passed to standardize_xyz_string

    @alongd
    alongd committed Jun 24, 2019
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  3. Determine Species radius and OneDMin radii

    @alongd
    alongd committed Jun 24, 2019
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  4. Tests: Determine Species radius and radii

    @alongd
    alongd committed Jun 24, 2019
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  5. Set r_min and r_max when running a onedmin job

    @alongd
    alongd committed Jun 24, 2019
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  6. Run OneDMin even if not running opt 

    If it is set to True in the job_types dict, and the species is not a TS
and has final_xyz
    @alongd
    alongd committed Jun 24, 2019
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  7. Added a try except block to converter molecules_from_xyz

    @alongd
    alongd committed Jun 24, 2019
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  8. Import get_logger in ARC's __init__.py

    @alongd
    alongd committed Jun 24, 2019
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  9. Added get_atom_radius and get_center_of_mass to common

    @alongd
    alongd committed Jun 24, 2019
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  10. Tests: atom_radius and center_of_mass in common

    @alongd
    alongd committed Jun 24, 2019
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  11. Make xyz more flexible in OneDMin calcs

    @alongd
    alongd committed Jun 24, 2019
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  12. Don't crush if path is None in parse_dipole_moment

    @alongd
    alongd committed Jun 24, 2019
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  13. Added the OneDMin iPy notebook

    @alongd
    alongd committed Jun 24, 2019
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