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[WIP] Introduce more intuitive method names in Data classes and reduce required input parameter for TrajectoryData.set_trajectory() method #2310

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Commits on Dec 6, 2018

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  7. Adjust tests according to renamed functions

    Change tests for dataclasses (StructureData, TrajectoryData) to call the
    renamed functions .get_structures() (former ._get_aiida_structures()) and
    .get_cif() (former ._get_cif())
    astamminger committed Dec 6, 2018
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  8. Make stepid and cells parameter optional

    Change TrajectoryData to make passing stepids and cells optional. While
    nothing will be stored for cells if not given a consecutive sequence will be
    automatically assigned to stepids if missing from the inputs.
    astamminger committed Dec 6, 2018
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  9. Store symbols in TrajectoryData attribute instead of array

    As proposed in issue aiidateam#201 symbols are now stored in a
    TrajectoryData attribute rather than an array to simplify the
    query for these symbols
    astamminger committed Dec 6, 2018
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  12. Adjust pylint options for CifData

    Move set of pylint options inside CifData class. Disable check for
    too-many-public-methods complaining about 21/20 public methods
    after renaming _get_aiida_structure -> get_structure making get_structure()
    method public
    astamminger committed Dec 6, 2018
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  16. Change is_alloy() and has_vacancies() methods to properties

    Make class methods .is_alloy() and .has_vacancies() for StrutureData
    and Kind classes accessible as class properties .is_alloy and
    .has_vacancies
    astamminger committed Dec 6, 2018
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Commits on Dec 13, 2018

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  3. Remove superfluous check for list dimensionality

    In function _internal_validate the 'symbols' list containing
    atomic names is checked for being 1D using the shape of the
    array. However, each entry of this list is ensured to be of type
    six.string_types somewhere upstream in this function which would
    already have triggered if the list is not purely 1D (contains one
    or more lists as entry somewhere)
    astamminger committed Dec 13, 2018
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Commits on Dec 29, 2018

  1. Fix pylint complaining about missing 'warn' member.

    Had to reformat the warning.warn() function arguments to get pylint
    invoke the set 'disable=no-member' option.
    astamminger committed Dec 29, 2018
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