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Input generator #2

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Input generator #2

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Commits on Mar 16, 2022

  1. Raise NotImplementedError when trying to use CLI. it is not functional.

    Anders Brakestad committed Mar 16, 2022
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  2. Removed mendeleev import

    Anders Brakestad committed Mar 16, 2022
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Commits on Mar 21, 2022

  1. Removed code since it was not updated to the python API. Raise except… 

    …ion when executed.
    Anders Brakestad committed Mar 21, 2022
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  2. Made separate class for storing the input reference, and simplified t… 

    …he input generator class. Added ZORA template.
    Anders Brakestad committed Mar 21, 2022
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  3. Updated zora template to adhere to the new zora input format, plus so… 

    …me cleaning.
    Anders Brakestad committed Mar 21, 2022
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Commits on Mar 22, 2022

  1. Added option for hiding default keyword values

    Anders Brakestad committed Mar 22, 2022
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  2. Added a template base class from which all templates inherit.

    Anders Brakestad committed Mar 22, 2022
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  3. Fixed bug in the generation of non-default input files.

    Anders Brakestad committed Mar 22, 2022
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  4. Fixed bug where molecule was not set properly

    Anders Brakestad committed Mar 22, 2022
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  5. Removed whitespace

    Anders Brakestad committed Mar 22, 2022
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Commits on Mar 24, 2022

  1. Set default orbital_thrs to worldprec x 10

    Anders Brakestad committed Mar 24, 2022
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  2. Not add default Molecule section, as this overwrites any passed to th… 

    …e constructor
    Anders Brakestad committed Mar 24, 2022
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Commits on Mar 30, 2022

  1. Added functionality for trying to read in XYZ comment as charge,mult,… 

    …units, which are initialized with the Molecule if successful, otherwise Nones.
    Anders Brakestad committed Mar 30, 2022
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Commits on Apr 20, 2022

  1. rebasing

    Anders Brakestad committed Apr 20, 2022
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  2. rebasing

    Anders Brakestad committed Apr 20, 2022
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Commits on May 10, 2022

  1. Updated ZORA template to new input template with constants

    Anders Brakestad committed May 10, 2022
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Commits on Jun 22, 2022

  1. Removed bug where the light speed was set explicitly to -1.0. This no… 

    … longer works as the default values are coded into the physical constants class.
    Anders Brakestad committed Jun 22, 2022
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  2. Bugfix. light_speed is not a member variable.

    Anders Brakestad committed Jun 22, 2022
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