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CHANGELOG.rst

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@@ -4,6 +4,85 @@ Release Notes
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.. current developments
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3.6.0
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=====
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**Added:**
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* unit tests for initializing DiffractionObject with empty array in xarray and yarray
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* function to return the index of the closest value to the specified value in an array.
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* functions to convert between d and q
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* catch division by zero warning messages in tests
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* functionality to raise useful warning and error messages during angular conversion between two theta and q
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* Improved API documentation in `DiffractionObject` methods and properties using the NumPy docstring format and PEP 256
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* validate xtype belongs to XQUANTITIES during DiffractionObject init
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* Group's Pytest practices for using @pytest.mark.parametrize in test_diffraction_objects.py
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* unit tests for __add__ operation for DiffractionObject
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* Better wording on the capture user info functionality
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* Spelling check via Codespell in pre-commit
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* prettier pre-commit hook for automatic linting of .yml, .json, and .md files
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* Function that can be used to compute muD (absorption coefficient) from a file containing an absorption profile
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from a line-scan through the sample
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* sbillinge username as the authorized admin for GitHub release workflow in `build-wheel-release-upload.yml`
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* function to compute x-ray attenuation coefficient (mu) using XrayDB
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* class docstring for `DiffractionObject`
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* docforamtter in pre-commit for automatic formatting of docstrings to PEP 257
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* Function nsinterp for automatic interpolation onto the Nyquist-Shannon grid.
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* functionality to return the 2D array based on the specified xtype
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* functionality in dump to allow writing data on dspace
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* addition, multiplication, subtraction, and division operators between two DiffractionObject instances or a scalar value with another DiffractionObject for modifying yarray (intensity) values.
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* functionality to rescale diffraction objects, placing one on top of another at a specified point
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* new feature in `scale_to()`: default scaling is based on the max q-value in each diffraction object.
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* functions to convert between d and tth
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* unit test for expected warning when no wavelength is provided for DiffractionObject init
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* copy() method for DiffractionObject instance
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* docstrings for `on_q`, `on_tth`, `on_d`, and `dump` in `diffraction_objects.py`.
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* prevent direct modification of `all_arrays` using `@property`
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* Information on how to update the default user information
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* Example docs for basic DiffractionObject usage
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* deploy github pages documentation on pre-release
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* Gettable `id` property to `DiffractionObject`
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**Changed:**
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* Refactor get_user_info to separate the tasks of getting the info from config files
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and creating config files when they are missing.
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* test comment format with compact style without extra line for each comment
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* Rename `input_scattering_quantity` to `input_data` in `DiffractionObject` init
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* refactor `q_to_tth()` and `tth_to_q()` into `diffpy.utils.transforms` to make them available outside
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DiffractionObject
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* Moved resampler out of parsers, new path is diffpy.utils.resampler
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* Rename the `isfloat` function to `is_number`, and move it to the `diffpy/utils/utilsvalidators.py` directory
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* arrays and attributes now can be inserted when a DiffractionObject is instantiated
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* data are now stored as a (len(x),4) numpy array with intensity in column 0, the q, then tth, then d
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* `DiffractionObject.on_q`, `...on_tth` and `...on_d` are now methods and called as `DiffractionObject.on_q()` etc.`
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* \tests directory tree to match \src
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* DiffractionObject's "id" property renamed to "uuid"
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* `DiffractionObject` requires 3 input parameters of `xarray`, `yarray`, `xtype`, to be instantiated. It can be instantiated with empty arrays.
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* Paths in our documentation reflect changes made in code.
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* Enumerated list for the different ways to set user information
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**Deprecated:**
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* `resample` function in resampler. Replaced with `wsinterp` with better functionality.
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* Diffraction_object class, renamed to DiffractionObject
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**Fixed:**
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* additional information to users to relieve frustration in finding how to update global config
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* Unittest to Pytest migration for test_loaddata.py
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* file paths of the test files according to new \tests directory tree
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* Typo for get_package_info example
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* return type of `get_array_index` method in `DiffractionObject` to return integer instead of list
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**Removed:**
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* scattering_objects layer in importing diffraction_objects
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* `user_config.py`. Replaced by `_load_config` and `check_and_build_global_config` in `tools.py`.
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* Relative imports in parser's __init__.py
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* `set_angles_from_list`, `set_angles_from`, `set_qs_from_range` methods in `DiffractionObject`
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3.5.0
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=====
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news/DO-docstring.rst

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news/add-operations-tests.rst

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news/array_index.rst

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news/build-doc-automatic.rst

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news/capture-user.rst

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news/class-docstring.rst

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news/codespell.rst

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news/config-UX.rst

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news/configupdate.rst

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news/constructor.rst

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news/d-q.rst

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news/d-tth.rst

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news/deepcopy.rst

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