diffpy.srfit 3.2.0rc1__tar.gz → 3.3.0rc2__tar.gz

{diffpy_srfit-3.2.0rc1 → diffpy_srfit-3.3.0rc2}/AUTHORS.rst

@@ -1,7 +1,7 @@
 Authors
-=======
+-------
 
-Christopher Farrow, Pavol Juhas, Simon J. L. Billinge, and members of the Billinge Group
+Christopher Farrow, Pavol Juhas, Caden Myers, Simon J. L. Billinge, and members of the Billinge Group
 
 Contributors
 ------------

{diffpy_srfit-3.2.0rc1 → diffpy_srfit-3.3.0rc2}/LICENSE.rst

@@ -9,7 +9,7 @@ OPEN SOURCE LICENSE AGREEMENT
 - Copyright (c) 2008-2012, The Trustees of Columbia University in the City of New York
 - Copyright (c) 2014-2019, Brookhaven Science Associates, Brookhaven National Laboratory
 - Copyright (c) 2020-2025, The Trustees of Columbia University in the City of New York
-
+- Copyright (c) 2026-present, The DiffPy Team.
 
 The "DiffPy-CMI" is distributed subject to the following license conditions:
 

{diffpy_srfit-3.2.0rc1 → diffpy_srfit-3.3.0rc2}/MANIFEST.in

@@ -11,4 +11,3 @@ global-exclude __pycache__  # Exclude Python cache directories.
 global-exclude .git*  # Exclude git files and directories.
 global-exclude .idea  # Exclude PyCharm project settings.
 exclude .codecov.yml
-exclude .coveragerc

{diffpy_srfit-3.2.0rc1 → diffpy_srfit-3.3.0rc2}/PKG-INFO

@@ -1,12 +1,12 @@
 Metadata-Version: 2.4
 Name: diffpy.srfit
-Version: 3.2.0rc1
-Summary: Configurable code for solving atomic structures.
-Author-email: Simon Billinge <sb2896@columbia.edu>
-Maintainer-email: Simon Billinge <sb2896@columbia.edu>
+Version: 3.3.0rc2
+Summary: Generalized code base for modeling problems.
+Author-email: Christopher Farrow <farrowch@gmail.com>, Pavol Juhas <pavol.juhas@gmail.com>, Caden Myers <cjm2304@columbia.edu>, "Simon J. L. Billinge" <sbillinge@ucsb.edu>
+Maintainer-email: Caden Myers <cjm2304@columbia.edu>, "Simon J. L. Billinge" <sbillinge@ucsb.edu>
 Project-URL: Homepage, https://github.com/diffpy/diffpy.srfit/
 Project-URL: Issues, https://github.com/diffpy/diffpy.srfit/issues/
-Keywords: regression,modelling,fitting,diffraction,PDF
+Keywords: regression,modeling,fitting,diffraction,PDF
 Classifier: Development Status :: 5 - Production/Stable
 Classifier: Environment :: Console
 Classifier: Intended Audience :: Developers
@@ -16,12 +16,12 @@ Classifier: Operating System :: MacOS :: MacOS X
 Classifier: Operating System :: Microsoft :: Windows
 Classifier: Operating System :: POSIX
 Classifier: Operating System :: Unix
-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: <3.14,>=3.11
+Requires-Python: <3.15,>=3.12
 Description-Content-Type: text/x-rst
 License-File: LICENSE.rst
 License-File: LICENSE_DANSE.rst
@@ -29,6 +29,9 @@ License-File: AUTHORS.rst
 Requires-Dist: matplotlib
 Requires-Dist: numpy
 Requires-Dist: scipy
+Requires-Dist: bg-mpl-stylesheets
+Requires-Dist: diffpy.utils
+Requires-Dist: diffpy.structure
 Dynamic: license-file
 
 |Icon| |title|_
@@ -58,6 +61,7 @@ Dynamic: license-file
         :target: https://anaconda.org/conda-forge/diffpy.srfit
 
 .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
+        :target: https://github.com/diffpy/diffpy.srfit/pulls
 
 .. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.srfit
         :target: https://pypi.org/project/diffpy.srfit/
@@ -71,7 +75,7 @@ Dynamic: license-file
 diffpy.srfit
 ============
 
-Configurable code for solving atomic structures.
+Generalized code base for modeling problems.
 
 The diffpy.srfit package provides the framework for building a global optimizer
 on the fly from components such as function calculators (that calculate
@@ -95,6 +99,23 @@ obtain the total cost function. Additionally, diffpy.srfit is designed to be
 extensible, allowing the user to integrate external calculators to perform
 co-refinements with other techniques.
 
+
+SrFit has tools for coherently combining known information about a
+material to derive other properties, in particular material structure.
+SrFit allows the customization and creation of structure
+representations, profile calculators, constraints, restraints and file
+input parsers. The customized pieces can be glued together within SrFit
+to optimize a structure, or other physically relevant information from
+one or more experimental profiles. Other known information about the
+system of interest can be included with arbitrarily complex constraints
+and restraints. In this way, the end user creates a customized fitting
+application that suits the problem to the available information.
+
+The subpackages herein define various pieces of the SrFit framework.
+Developers are encouraged to work through the examples described in the
+documentation to learn how to use and customize the various parts of
+SrFit.
+
 For more information about the diffpy.srfit library, please consult our `online documentation <https://diffpy.github.io/diffpy.srfit>`_.
 
 Citation
@@ -127,10 +148,6 @@ The following creates and activates a new environment named ``diffpy.srfit_env``
         conda create -n diffpy.srfit_env diffpy.srfit
         conda activate diffpy.srfit_env
 
-To confirm that the installation was successful, type ::
-
-        python -c "import diffpy.srfit; print(diffpy.srfit.__version__)"
-
 The output should print the latest version displayed on the badges above.
 
 This will install the minimal `diffpy.srfit` installation.  It will often be used
@@ -169,6 +186,19 @@ and run the following ::
 
         pip install .
 
+This package also provides command-line utilities. To check the software has been installed correctly, type ::
+
+        diffpy.srfit --version
+
+You can also type the following command to verify the installation. ::
+
+        python -c "import diffpy.srfit; print(diffpy.srfit.__version__)"
+
+
+To view the basic usage and available commands, type ::
+
+        diffpy.srfit -h
+
 Getting Started
 ---------------
 
@@ -200,12 +230,12 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.srfit/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.srfit/blob/main/CODE-OF-CONDUCT.rst>`_.
 
 Contact
 -------
 
-For more information on diffpy.srfit please visit the project `web-page <https://diffpy.github.io/>`_ or email Simon Billinge at sb2896@columbia.edu.
+For more information on diffpy.srfit please visit the project `web-page <https://diffpy.github.io/>`_ or email the maintainers ``Caden Myers(cjm2304@columbia.edu) and Simon J. L. Billinge(sbillinge@ucsb.edu)``.
 
 Acknowledgements
 ----------------

{diffpy_srfit-3.2.0rc1 → diffpy_srfit-3.3.0rc2}/README.rst

@@ -25,6 +25,7 @@
         :target: https://anaconda.org/conda-forge/diffpy.srfit
 
 .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
+        :target: https://github.com/diffpy/diffpy.srfit/pulls
 
 .. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.srfit
         :target: https://pypi.org/project/diffpy.srfit/
@@ -38,7 +39,7 @@
 diffpy.srfit
 ============
 
-Configurable code for solving atomic structures.
+Generalized code base for modeling problems.
 
 The diffpy.srfit package provides the framework for building a global optimizer
 on the fly from components such as function calculators (that calculate
@@ -62,6 +63,23 @@ obtain the total cost function. Additionally, diffpy.srfit is designed to be
 extensible, allowing the user to integrate external calculators to perform
 co-refinements with other techniques.
 
+
+SrFit has tools for coherently combining known information about a
+material to derive other properties, in particular material structure.
+SrFit allows the customization and creation of structure
+representations, profile calculators, constraints, restraints and file
+input parsers. The customized pieces can be glued together within SrFit
+to optimize a structure, or other physically relevant information from
+one or more experimental profiles. Other known information about the
+system of interest can be included with arbitrarily complex constraints
+and restraints. In this way, the end user creates a customized fitting
+application that suits the problem to the available information.
+
+The subpackages herein define various pieces of the SrFit framework.
+Developers are encouraged to work through the examples described in the
+documentation to learn how to use and customize the various parts of
+SrFit.
+
 For more information about the diffpy.srfit library, please consult our `online documentation <https://diffpy.github.io/diffpy.srfit>`_.
 
 Citation
@@ -94,10 +112,6 @@ The following creates and activates a new environment named ``diffpy.srfit_env``
         conda create -n diffpy.srfit_env diffpy.srfit
         conda activate diffpy.srfit_env
 
-To confirm that the installation was successful, type ::
-
-        python -c "import diffpy.srfit; print(diffpy.srfit.__version__)"
-
 The output should print the latest version displayed on the badges above.
 
 This will install the minimal `diffpy.srfit` installation.  It will often be used
@@ -136,6 +150,19 @@ and run the following ::
 
         pip install .
 
+This package also provides command-line utilities. To check the software has been installed correctly, type ::
+
+        diffpy.srfit --version
+
+You can also type the following command to verify the installation. ::
+
+        python -c "import diffpy.srfit; print(diffpy.srfit.__version__)"
+
+
+To view the basic usage and available commands, type ::
+
+        diffpy.srfit -h
+
 Getting Started
 ---------------
 
@@ -167,12 +194,12 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.srfit/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.srfit/blob/main/CODE-OF-CONDUCT.rst>`_.
 
 Contact
 -------
 
-For more information on diffpy.srfit please visit the project `web-page <https://diffpy.github.io/>`_ or email Simon Billinge at sb2896@columbia.edu.
+For more information on diffpy.srfit please visit the project `web-page <https://diffpy.github.io/>`_ or email the maintainers ``Caden Myers(cjm2304@columbia.edu) and Simon J. L. Billinge(sbillinge@ucsb.edu)``.
 
 Acknowledgements
 ----------------

{diffpy_srfit-3.2.0rc1 → diffpy_srfit-3.3.0rc2}/pyproject.toml

@@ -6,15 +6,19 @@ build-backend = "setuptools.build_meta"
 name = "diffpy.srfit"
 dynamic=['version', 'dependencies']
 authors = [
-  { name="Simon Billinge", email="sb2896@columbia.edu" },
+  {name='Christopher Farrow', email='farrowch@gmail.com'},
+  {name='Pavol Juhas', email='pavol.juhas@gmail.com'},
+  {name='Caden Myers', email='cjm2304@columbia.edu'},
+  {name='Simon J. L. Billinge', email='sbillinge@ucsb.edu'},
 ]
 maintainers = [
-  { name="Simon Billinge", email="sb2896@columbia.edu" },
+  {name='Caden Myers', email='cjm2304@columbia.edu'},
+  {name='Simon J. L. Billinge', email='sbillinge@ucsb.edu'},
 ]
-description = "Configurable code for solving atomic structures."
-keywords = ['regression', 'modelling', 'fitting', 'diffraction', 'PDF']
+description = "Generalized code base for modeling problems."
+keywords = ['regression', 'modeling', 'fitting', 'diffraction', 'PDF']
 readme = "README.rst"
-requires-python = ">=3.11, <3.14"
+requires-python = ">=3.12, <3.15"
 classifiers = [
         'Development Status :: 5 - Production/Stable',
         'Environment :: Console',
@@ -25,9 +29,9 @@ classifiers = [
         'Operating System :: Microsoft :: Windows',
         'Operating System :: POSIX',
         'Operating System :: Unix',
-        'Programming Language :: Python :: 3.11',
         'Programming Language :: Python :: 3.12',
         'Programming Language :: Python :: 3.13',
+        'Programming Language :: Python :: 3.14',
         'Topic :: Scientific/Engineering :: Physics',
         'Topic :: Scientific/Engineering :: Chemistry',
 ]
@@ -48,6 +52,9 @@ include = ["*"]  # package names should match these glob patterns (["*"] by defa
 exclude = []  # exclude packages matching these glob patterns (empty by default)
 namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
 
+[project.scripts]
+diffpy-srfit = "diffpy.srfit.app:main"
+
 [tool.setuptools.dynamic]
 dependencies = {file = ["requirements/pip.txt"]}
 
@@ -56,6 +63,11 @@ exclude-file = ".codespell/ignore_lines.txt"
 ignore-words = ".codespell/ignore_words.txt"
 skip = "*.cif,*.dat"
 
+[tool.docformatter]
+recursive = true
+wrap-summaries = 72
+wrap-descriptions = 72
+
 [tool.black]
 line-length = 79
 include = '\.pyi?$'

diffpy_srfit-3.3.0rc2/requirements/conda.txt

@@ -0,0 +1,6 @@
+matplotlib-base
+numpy
+scipy
+bg-mpl-stylesheets
+diffpy.utils
+diffpy.structure

diffpy_srfit-3.3.0rc2/requirements/pip.txt

@@ -0,0 +1,6 @@
+matplotlib
+numpy
+scipy
+bg-mpl-stylesheets
+diffpy.utils
+diffpy.structure

{diffpy_srfit-3.2.0rc1 → diffpy_srfit-3.3.0rc2}/src/diffpy/__init__.py

@@ -4,8 +4,10 @@
 # (c) 2008-2025 The Trustees of Columbia University in the City of New York.
 # All rights reserved.
 #
-# File coded by: Chris Farrow and Billinge Group members and community
-# contributors.
+# (c) 2025-present The DiffPy Team.
+#
+# File coded by: Christopher Farrow, Pavol Juhas, Caden Myers,
+# Simon J. L. Billinge, Billinge Group members and community contributors.
 #
 # See GitHub contributions for a more detailed list of contributors.
 # https://github.com/diffpy/diffpy.srfit/graphs/contributors
@@ -13,3 +15,6 @@
 # See LICENSE.rst for license information.
 #
 ##############################################################################
+from pkgutil import extend_path
+
+__path__ = extend_path(__path__, __name__)

diffpy_srfit-3.3.0rc2/src/diffpy/srfit/__init__.py

@@ -0,0 +1,25 @@
+#!/usr/bin/env python
+##############################################################################
+#
+# (c) 2008-2025 The Trustees of Columbia University in the City of New York.
+# All rights reserved.
+# (c) 2026-present The DiffPy Team. All rights reserved.
+#
+# File coded by: Christopher Farrow, Pavol Juhas, Caden Myers,
+# Simon J. L. Billinge, Billinge Group members and community contributors.
+#
+# See GitHub contributions for a more detailed list of contributors.
+# https://github.com/diffpy/diffpy.srfit/graphs/contributors
+#
+# See LICENSE.rst for license information.
+#
+##############################################################################
+"""Generalized code base for modeling problems."""
+
+# package version
+from diffpy.srfit.version import __version__  # noqa
+
+# silence the pyflakes syntax checker
+assert __version__ or True
+
+# End of file