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3.6.0

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@github-actions github-actions released this 01 Jan 20:44
· 45 commits to main since this release
3.6.0
4d0b0f2

Added:

  • unit tests for initializing DiffractionObject with empty array in xarray and yarray
  • function to return the index of the closest value to the specified value in an array.
  • functions to convert between d and q
  • catch division by zero warning messages in tests
  • functionality to raise useful warning and error messages during angular conversion between two theta and q
  • Improved API documentation in DiffractionObject methods and properties using the NumPy docstring format and PEP 256
  • validate xtype belongs to XQUANTITIES during DiffractionObject init
  • Group's Pytest practices for using @pytest.mark.parametrize in test_diffraction_objects.py
  • unit tests for add operation for DiffractionObject
  • Better wording on the capture user info functionality
  • Spelling check via Codespell in pre-commit
  • prettier pre-commit hook for automatic linting of .yml, .json, and .md files
  • Function that can be used to compute muD (absorption coefficient) from a file containing an absorption profile
    from a line-scan through the sample
  • sbillinge username as the authorized admin for GitHub release workflow in build-wheel-release-upload.yml
  • function to compute x-ray attenuation coefficient (mu) using XrayDB
  • class docstring for DiffractionObject
  • docforamtter in pre-commit for automatic formatting of docstrings to PEP 257
  • Function nsinterp for automatic interpolation onto the Nyquist-Shannon grid.
  • functionality to return the 2D array based on the specified xtype
  • functionality in dump to allow writing data on dspace
  • addition, multiplication, subtraction, and division operators between two DiffractionObject instances or a scalar value with another DiffractionObject for modifying yarray (intensity) values.
  • functionality to rescale diffraction objects, placing one on top of another at a specified point
  • new feature in scale_to(): default scaling is based on the max q-value in each diffraction object.
  • functions to convert between d and tth
  • unit test for expected warning when no wavelength is provided for DiffractionObject init
  • copy() method for DiffractionObject instance
  • docstrings for on_q, on_tth, on_d, and dump in diffraction_objects.py.
  • prevent direct modification of all_arrays using @property
  • Information on how to update the default user information
  • Example docs for basic DiffractionObject usage
  • deploy github pages documentation on pre-release
  • Gettable id property to DiffractionObject

Changed:

  • Refactor get_user_info to separate the tasks of getting the info from config files
    and creating config files when they are missing.
  • test comment format with compact style without extra line for each comment
  • Rename input_scattering_quantity to input_data in DiffractionObject init
  • refactor q_to_tth() and tth_to_q() into diffpy.utils.transforms to make them available outside
    DiffractionObject
  • Moved resampler out of parsers, new path is diffpy.utils.resampler
  • Rename the isfloat function to is_number, and move it to the diffpy/utils/utilsvalidators.py directory
  • arrays and attributes now can be inserted when a DiffractionObject is instantiated
  • data are now stored as a (len(x),4) numpy array with intensity in column 0, the q, then tth, then d
  • DiffractionObject.on_q, ...on_tth and ...on_d are now methods and called as DiffractionObject.on_q() etc.`
  • \tests directory tree to match \src
  • DiffractionObject's "id" property renamed to "uuid"
  • DiffractionObject requires 3 input parameters of xarray, yarray, xtype, to be instantiated. It can be instantiated with empty arrays.
  • Paths in our documentation reflect changes made in code.
  • Enumerated list for the different ways to set user information

Deprecated:

  • resample function in resampler. Replaced with wsinterp with better functionality.
  • Diffraction_object class, renamed to DiffractionObject

Fixed:

  • additional information to users to relieve frustration in finding how to update global config
  • Unittest to Pytest migration for test_loaddata.py
  • file paths of the test files according to new \tests directory tree
  • Typo for get_package_info example
  • return type of get_array_index method in DiffractionObject to return integer instead of list

Removed:

  • scattering_objects layer in importing diffraction_objects
  • user_config.py. Replaced by _load_config and check_and_build_global_config in tools.py.
  • Relative imports in parser's init.py
  • set_angles_from_list, set_angles_from, set_qs_from_range methods in DiffractionObject
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