diffpy.labpdfproc 0.3.0rc1__tar.gz → 0.3.1__tar.gz

diffpy_labpdfproc-0.3.1/CHANGELOG.rst

@@ -0,0 +1,106 @@
+=============
+Release notes
+=============
+
+.. current developments
+
+0.3.0
+=====
+
+**Added:**
+
+* Functionalities to estimate mu*D theoretically.
+* Added published reference to ``README.rst``.
+* Fast calculation supports values up to muD = 7
+* Recookiecut with updated ``scikit-package`` to enable docs preview in PRs.
+* Updated package standards to scikit-package 0.3.0.
+* Added ``cookiecutter.json`` file for the ``package update`` command.
+* Functionality to read wavelength and anode type directly from a diffpy configuration file.
+* Utility and example documentation for ``tools`` module.
+* Gooey support so that the app can be run with GUI
+* Coverage report in each PR
+* doi in Readme for papers.
+* Support for independent variables other than two-theta.
+* new subcommand ``applymud`` to run the original absorption correction process through CLI.
+* Utility and example documentation for the main module.
+* Added documentation for new CLI updates.
+* Documentation for functions module.
+* Spelling check via Codespell in pre-commit
+* Python 3.13 support
+* Functionality in `load_user_info` to enable user to enter an ORCID.
+
+**Changed:**
+
+* Default to brute-force computation when muD < 0.5 or > 7.
+* Print a warning message instead of error, explicitly stating the input muD value
+* Functions that use DiffractionObject` in `diffpy.utils` to follow the new API.
+* Workflow for loading wavelength - raise an error when both wavelength and anode type are specified.
+* Readme: muD now requires the ``--mud`` flag instead of a required argument.
+* Made muD an optional argument and provided different options (manually entry / z-scan file path) for users to specify muD
+* Increased the number of significant figures for wavelength and separated values for Ka1 and Ka2.
+* hyphens / underscores format according to new scikit-package group standard.
+* GitHub workflows for renamed test file.
+* Return a ``ValueError`` if no wavelength is found on config file or if its not specified.
+* Compartmentalize commands into the subcommands ``mud``, ``zscan``, and ``sample``. See documentation for more info.
+* Changed ``doc`` to ``docs`` and ``CODE_OF_CONDUCT.rst`` to ``CODE-OF-CONDUCT.rst`` to comply with scikit-package standards.
+* All function docstrings and tests to be more informative, incorporating new ORCID function and improving overall clarity.
+
+**Fixed:**
+
+* duplicated wavelength information in output files
+
+**Removed:**
+
+* Remove the import of extend_path from pkgutil in diffpy/__init__.py since we are not strictly following the Python namespace package convention.
+
+
+0.2.0
+=====
+
+**Added:**
+
+* Support for Python 3.13
+
+**Removed:**
+
+* Support for Python 3.10
+
+
+0.1.3
+=====
+
+**Added:**
+
+* generate package API doc
+* redo cookiecutter to add issue templates and update readme
+
+
+0.1.2
+=====
+
+**Added:**
+
+* polynomial interpolation as the default method for cve computation.
+
+**Fixed:**
+
+* add PyPI packages under pip.txt
+
+
+
+0.1.1
+=====
+
+
+
+0.1.1
+=====
+
+
+
+0.1.0
+=====
+
+
+
+Initial release of labPDFproc.  Please see README and documentation for details

{diffpy_labpdfproc-0.3.0rc1 → diffpy_labpdfproc-0.3.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: diffpy.labpdfproc
-Version: 0.3.0rc1
+Version: 0.3.1
 Summary: Tools for processing x-ray powder diffraction data from laboratory sources.
 Author-email: Yucong Chen <yc4372@columbia.edu>, Till Schertenleib <ts@chem.ku.dk>, Caden Myers <cjm2304@columbia.edu>, Simon Billinge <sbillinge@ucsb.edu>
 Maintainer-email: Simon Billinge <sbillinge@ucsb.edu>
@@ -16,12 +16,14 @@ Classifier: Operating System :: MacOS :: MacOS X
 Classifier: Operating System :: Microsoft :: Windows
 Classifier: Operating System :: POSIX
 Classifier: Operating System :: Unix
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
 Classifier: Programming Language :: Python :: 3.14
 Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: Topic :: Scientific/Engineering :: Chemistry
-Requires-Python: <3.15,>=3.12
+Requires-Python: <3.15,>=3.10
 Description-Content-Type: text/x-rst
 License-File: LICENSE.rst
 License-File: AUTHORS.rst

{diffpy_labpdfproc-0.3.0rc1 → diffpy_labpdfproc-0.3.1}/pyproject.toml

@@ -17,7 +17,7 @@ maintainers = [
 description = "Tools for processing x-ray powder diffraction data from laboratory sources."
 keywords = ['powder XRD', 'absorption correction', 'PDF', 'diffpy']
 readme = "README.rst"
-requires-python = ">=3.12, <3.15"
+requires-python = ">=3.10, <3.15"
 classifiers = [
         'Development Status :: 5 - Production/Stable',
         'Environment :: Console',
@@ -28,6 +28,8 @@ classifiers = [
         'Operating System :: Microsoft :: Windows',
         'Operating System :: POSIX',
         'Operating System :: Unix',
+        'Programming Language :: Python :: 3.10',
+        'Programming Language :: Python :: 3.11',
         'Programming Language :: Python :: 3.12',
         'Programming Language :: Python :: 3.13',
         'Programming Language :: Python :: 3.14',

{diffpy_labpdfproc-0.3.0rc1 → diffpy_labpdfproc-0.3.1}/src/diffpy.labpdfproc.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: diffpy.labpdfproc
-Version: 0.3.0rc1
+Version: 0.3.1
 Summary: Tools for processing x-ray powder diffraction data from laboratory sources.
 Author-email: Yucong Chen <yc4372@columbia.edu>, Till Schertenleib <ts@chem.ku.dk>, Caden Myers <cjm2304@columbia.edu>, Simon Billinge <sbillinge@ucsb.edu>
 Maintainer-email: Simon Billinge <sbillinge@ucsb.edu>
@@ -16,12 +16,14 @@ Classifier: Operating System :: MacOS :: MacOS X
 Classifier: Operating System :: Microsoft :: Windows
 Classifier: Operating System :: POSIX
 Classifier: Operating System :: Unix
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
 Classifier: Programming Language :: Python :: 3.12
 Classifier: Programming Language :: Python :: 3.13
 Classifier: Programming Language :: Python :: 3.14
 Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: Topic :: Scientific/Engineering :: Chemistry
-Requires-Python: <3.15,>=3.12
+Requires-Python: <3.15,>=3.10
 Description-Content-Type: text/x-rst
 License-File: LICENSE.rst
 License-File: AUTHORS.rst

diffpy_labpdfproc-0.3.0rc1/CHANGELOG.rst

@@ -1,56 +0,0 @@
-=============
-Release notes
-=============
-
-.. current developments
-
-0.2.0
-=====
-
-**Added:**
-
-* Support for Python 3.13
-
-**Removed:**
-
-* Support for Python 3.10
-
-
-0.1.3
-=====
-
-**Added:**
-
-* generate package API doc
-* redo cookiecutter to add issue templates and update readme
-
-
-0.1.2
-=====
-
-**Added:**
-
-* polynomial interpolation as the default method for cve computation.
-
-**Fixed:**
-
-* add PyPI packages under pip.txt
-
-
-
-0.1.1
-=====
-
-
-
-0.1.1
-=====
-
-
-
-0.1.0
-=====
-
-
-
-Initial release of labPDFproc.  Please see README and documentation for details