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Deprecate buggy legacy implementation of kpoint generation in KpointsData #1015

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Commits on Dec 20, 2017

  1. Deprecate various methods of the KpointsData class

    Some methods of the KpointsData to analyze the Bravais lattice
    and set k-point paths based on that analysis, contain bugs for
    more complicated cell structures like monoclinic and triclinic
    cells. A proper implementation can be found in the Seekpath
    package. In prepartion of moving towards using this package, we
    deprecate the broken methods and move them to a legacy file in
    the aiida.tools.data.array.kpoints folder. For the time being
    the original methods will still refer to the original implementation
    with a deprecation warning that will be emitted.
    sphuber committed Dec 20, 2017
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  2. Change the name of some of the legacy kpoints functions

    This was done for consistency with the upcoming implementation
    of the Seekpath package to generate high-symmetry kpoints paths.
    The following name changes were applied:
    
    	* get_special_points -> get_kpoints_path
    	* set_kpoint_path -> get_explicit_kpoints_path
    
    Since the old interface in aiida.orm.data.array.kpoints still
    uses the old method names that just pipe through to these
    legacy functions in the tools subdirectory, all old behavior
    will remain the same.
    sphuber committed Dec 20, 2017
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  4. Add the Seekpath wrappers and expose general kpoint path generation m…

    …ethods
    
    There are two new methods in aiida.tools.data.array.kpoints:
    
    	* get_kpoints_path
    	* get_explicit_kpoints_path
    
    These functions will get a path along high-symmetry points and
    a list of explicit points along that high-symmetry path, respectively.
    By default they will use the Seekpath library, but the user can with
    the input 'method' toggle the use of the deprecated legacy implementation.
    sphuber committed Dec 20, 2017
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Commits on Dec 21, 2017

  1. Fix doc strings

    sphuber committed Dec 21, 2017
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  2. Correct the return tuple of the legacy get_explicit_kpoints_path

    The return tuple is changed to return exactly the same tuple as
    the get_kpoints_path, with two more added return values:
    
    	* explicit_kpoints: a list with explicit kpoints
    	* labels: a list with the kpoint labels
    
    Also made sure that the cartesian input flag is passed properly
    to the calls of get_kpoints_path that the function makes
    sphuber committed Dec 21, 2017
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  3. Clone two KpointsData tests that go through the new wrapper

    We copied to tests of the KpointsData class and changed them
    such as to go through the new legacy wrapper interface that
    replaced the deprecated KpointsData methods. This verifies
    that the wrappers for the 'legacy' method implementation
    still expose the same functionality and work the same
    sphuber committed Dec 21, 2017
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Commits on Dec 22, 2017

  1. Depending now on seekpath 1.8, added tests for

    conversion of spglib tuple to AiiDA and viceversa,
    renamed method from seekpath_tuple to spglib_tuple that
    is more correct and moved in a specific structure module,
    and added them in aiida.tools for easier importability.
    giovannipizzi committed Dec 22, 2017
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  2. Fix on the unittest class (was using directly

    unittest rather than AiiDATestCase)
    giovannipizzi committed Dec 22, 2017
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  3. Added missing documentation for new tools for kpoints,

    improved missing existing documentation
    giovannipizzi committed Dec 22, 2017
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  4. Small fix in the docs

    giovannipizzi committed Dec 22, 2017
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