Summary

Major changes:

• feature 1: Convenience methods for comparing JDFTXInfile objects
  -- JDFTXInfile.is_comparable_to
  --- Returns True if at least one tag is found different
  --- Optional arguments exclude_tags, exclude_tag_categories, ensure_include_tags to ignore certain tags in the comparison
  ---- exclude_tag_categories defaults to ["export", "restart", "structure"] as "export" and "restart" are very rarely pertinent to comparability, "structure" as subtags of this category are generally the one thing being intentionally changed in comparisons (ie different local minima or a slab with/without an adsorbate)
  -- JDFTXInfile.get_filtered_differing_tags
  --- What is used in JDFTXInfile.is_comparable_to to get filtered differing tags between JDFTXInfile objects
  --- Convenient as a "verbose" alternative to JDFTXInfile.is_comparable_to
  -- AbstractTag.is_equal_to and AbstractTag._is_equal_to
  --- Used in tag comparison for finding differing tags
  --- AbstractTag._is_equal_to is an abstract method that must be implemented for each AbstractTag inheritor

• feature 2: Default JDFTXInfile object pymatgen.io.jdftx.inputs.ref_infile
  -- Initialized from reading default JDFTx settings from pymatgen.io.jdftx.jdftxinfile_default_inputs.default_inputs: dict
  -- Used in JDFTXInfile.get_differing_tags_from for tags in self missing from other that are identical to the default setting

• fix 1: Re-ordered contents of JDFTXInfile to follow the order: magic methods -> class methods / transformation methods -> validation methods -> properties -> private methods

• fix 2: Checking for 'selective_dynamics' in site_properties for a Structure passed in JDFTXInfile.from_structure (used if selective_dynamics argument left as None)

Todos

• feature 1: Add examples to documentation on how to properly use new comparison methods
• feature 2: Improve the mapping of TagContainers to their default values
  -- The current implementation of comparison for tags to default values only works if the tag as written exactly matches the full default value - at the very least the missing subtags of a partially filled TagContainer needs to be filled with the default values before comparing to the full default value
  -- Some subtags also change depending on the other subtags present for a particular tag (ie convergence threshold depending on algorithm specified for 'fluid-minimize', so an improved mapping for dynamic default values needs to be implemented