diffpy.labpdfproc 0.1.1__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (19) hide show
  1. diffpy_labpdfproc-0.1.1/AUTHORS.rst +10 -0
  2. diffpy_labpdfproc-0.1.1/LICENSE +29 -0
  3. diffpy_labpdfproc-0.1.1/LICENSE.rst +30 -0
  4. diffpy_labpdfproc-0.1.1/MANIFEST.in +16 -0
  5. diffpy_labpdfproc-0.1.1/PKG-INFO +150 -0
  6. diffpy_labpdfproc-0.1.1/README.rst +121 -0
  7. diffpy_labpdfproc-0.1.1/doc/examples/zro2_mo.xy +5630 -0
  8. diffpy_labpdfproc-0.1.1/pyproject.toml +72 -0
  9. diffpy_labpdfproc-0.1.1/setup.cfg +4 -0
  10. diffpy_labpdfproc-0.1.1/src/diffpy/__init__.py +23 -0
  11. diffpy_labpdfproc-0.1.1/src/diffpy/labpdfproc/__init__.py +24 -0
  12. diffpy_labpdfproc-0.1.1/src/diffpy/labpdfproc/functions.py +245 -0
  13. diffpy_labpdfproc-0.1.1/src/diffpy/labpdfproc/labpdfprocapp.py +147 -0
  14. diffpy_labpdfproc-0.1.1/src/diffpy/labpdfproc/tools.py +262 -0
  15. diffpy_labpdfproc-0.1.1/src/diffpy/labpdfproc/version.py +26 -0
  16. diffpy_labpdfproc-0.1.1/src/diffpy.labpdfproc.egg-info/PKG-INFO +150 -0
  17. diffpy_labpdfproc-0.1.1/src/diffpy.labpdfproc.egg-info/SOURCES.txt +17 -0
  18. diffpy_labpdfproc-0.1.1/src/diffpy.labpdfproc.egg-info/dependency_links.txt +1 -0
  19. diffpy_labpdfproc-0.1.1/src/diffpy.labpdfproc.egg-info/top_level.txt +1 -0
diffpy_labpdfproc-0.1.1/AUTHORS.rst ADDED
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+ Authors
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+ =======
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+
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+ Billinge Group and community contibutors.
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+
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+ Contributors
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+ ------------
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+
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+ For a list of contributors, visit
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+ https://github.com/diffpy/diffpy.labpdfproc/graphs/contributors
diffpy_labpdfproc-0.1.1/LICENSE ADDED
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+ BSD 3-Clause License
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+
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+ Copyright (c) 2024, diffpy
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+ All rights reserved.
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+
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+ Redistribution and use in source and binary forms, with or without
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+ modification, are permitted provided that the following conditions are met:
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+
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+ 1. Redistributions of source code must retain the above copyright notice, this
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+ list of conditions and the following disclaimer.
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+
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+ 2. Redistributions in binary form must reproduce the above copyright notice,
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+ this list of conditions and the following disclaimer in the documentation
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+ and/or other materials provided with the distribution.
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+
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+ 3. Neither the name of the copyright holder nor the names of its contributors
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+ may be used to endorse or promote products derived from this software
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+ without specific prior written permission.
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+
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+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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+ AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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+ IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
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+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
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+ FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
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+ DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
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+ SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
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+ CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
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+ OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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+ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
diffpy_labpdfproc-0.1.1/LICENSE.rst ADDED
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+ BSD 3-Clause License
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+
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+ Copyright (c) 2024, The Trustees of Columbia University
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+ in the City of New York.
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+ All rights reserved.
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+
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+ Redistribution and use in source and binary forms, with or without
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+ modification, are permitted provided that the following conditions are met:
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+
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+ 1. Redistributions of source code must retain the above copyright notice, this
11
+ list of conditions and the following disclaimer.
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+
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+ 2. Redistributions in binary form must reproduce the above copyright notice,
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+ this list of conditions and the following disclaimer in the documentation
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+ and/or other materials provided with the distribution.
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+
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+ 3. Neither the name of the copyright holder nor the names of its contributors
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+ may be used to endorse or promote products derived from this software
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+ without specific prior written permission.
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+
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+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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+ AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
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+ IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
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+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
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+ FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
26
+ DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
27
+ SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
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+ CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
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+ OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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+ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
diffpy_labpdfproc-0.1.1/MANIFEST.in ADDED
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+ include AUTHORS.rst
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+ include LICENSE
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+ include README.rst
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+ include requirements.txt
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+ include doc/examples/*
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+
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+ recursive-exclude * __pycache__
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+ recursive-exclude * *.py[co]
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+
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+ recursive-include docs *.rst conf.py Makefile make.bat
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+
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+
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+ include diffpy.labpdfproc/version.py
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+
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+ # If including data files in the package, add them like:
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+ # include path/to/data_file
diffpy_labpdfproc-0.1.1/PKG-INFO ADDED
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+ Metadata-Version: 2.1
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+ Name: diffpy.labpdfproc
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+ Version: 0.1.1
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+ Summary: Tools for processing x-ray powder diffraction data from laboratory sources
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+ Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
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+ Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
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+ Project-URL: Homepage, https://github.com/diffpy/diffpy.labpdfproc/
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+ Project-URL: Issues, https://github.com/diffpy/diffpy.labpdfproc/issues/
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+ Keywords: powder xrd,absorption correction,pdf,diffpy
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+ Classifier: Development Status :: 5 - Production/Stable
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+ Classifier: Environment :: Console
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+ Classifier: Intended Audience :: Developers
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+ Classifier: Intended Audience :: Science/Research
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+ Classifier: License :: OSI Approved :: BSD License
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+ Classifier: Operating System :: MacOS :: MacOS X
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+ Classifier: Operating System :: Microsoft :: Windows
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+ Classifier: Operating System :: POSIX
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+ Classifier: Operating System :: Unix
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+ Classifier: Programming Language :: Python :: 3.10
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+ Classifier: Programming Language :: Python :: 3.11
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+ Classifier: Programming Language :: Python :: 3.12
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+ Classifier: Topic :: Scientific/Engineering :: Physics
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+ Classifier: Topic :: Scientific/Engineering :: Chemistry
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+ Requires-Python: >=3.10
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+ Description-Content-Type: text/x-rst
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+ License-File: LICENSE
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+ License-File: LICENSE.rst
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+ License-File: AUTHORS.rst
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+
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+ |Icon| |title|_
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+ ===============
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+
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+ .. |title| replace:: diffpy.labpdfproc
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+ .. _title: https://diffpy.github.io/diffpy.labpdfproc
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+
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+ .. |Icon| image:: https://avatars.githubusercontent.com/diffpy
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+ :target: https://diffpy.github.io/diffpy.labpdfproc
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+ :height: 100px
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+
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+ |PyPi| |Forge| |PythonVersion| |PR|
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+
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+ |CI| |Codecov| |Black| |Tracking|
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+
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+ .. |Black| image:: https://img.shields.io/badge/code_style-black-black
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+ :target: https://github.com/psf/black
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+
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+ .. |CI| image:: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml/badge.svg
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+ :target: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml
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+
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+ .. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.labpdfproc/branch/main/graph/badge.svg
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+ :target: https://codecov.io/gh/diffpy/diffpy.labpdfproc
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+
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+ .. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.labpdfproc
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+ :target: https://anaconda.org/conda-forge/diffpy.labpdfproc
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+
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+ .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
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+
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+ .. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.labpdfproc
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+ :target: https://pypi.org/project/diffpy.labpdfproc/
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+
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+ .. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.labpdfproc
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+ :target: https://pypi.org/project/diffpy.labpdfproc/
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+
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+ .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue
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+ :target: https://github.com/diffpy/diffpy.labpdfproc/issues
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+
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+ Tools for processing x-ray powder diffraction data from laboratory sources
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+
69
+ * LONGER DESCRIPTION HERE
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+
71
+ For more information about the diffpy.labpdfproc library, please consult our `online documentation <https://diffpy.github.io/diffpy.labpdfproc>`_.
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+
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+ Citation
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+ --------
75
+
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+ If you use diffpy.labpdfproc in a scientific publication, we would like you to cite this package as
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+
78
+ diffpy.labpdfproc Package, https://github.com/diffpy/diffpy.labpdfproc
79
+
80
+ Installation
81
+ ------------
82
+
83
+ The preferred method is to use `Miniconda Python
84
+ <https://docs.conda.io/projects/miniconda/en/latest/miniconda-install.html>`_
85
+ and install from the "conda-forge" channel of Conda packages.
86
+
87
+ To add "conda-forge" to the conda channels, run the following in a terminal. ::
88
+
89
+ conda config --add channels conda-forge
90
+
91
+ We want to install our packages in a suitable conda environment.
92
+ The following creates and activates a new environment named ``diffpy.labpdfproc_env`` ::
93
+
94
+ conda create -n diffpy.labpdfproc_env python=3
95
+ conda activate diffpy.labpdfproc_env
96
+
97
+ Then, to fully install ``diffpy.labpdfproc`` in our active environment, run ::
98
+
99
+ conda install diffpy.labpdfproc
100
+
101
+ Another option is to use ``pip`` to download and install the latest release from
102
+ `Python Package Index <https://pypi.python.org>`_.
103
+ To install using ``pip`` into your ``diffpy.labpdfproc_env`` environment, we will also have to install dependencies ::
104
+
105
+ pip install -r https://raw.githubusercontent.com/diffpy/diffpy.labpdfproc/main/requirements/run.txt
106
+
107
+ and then install the package ::
108
+
109
+ pip install diffpy.labpdfproc
110
+
111
+ If you prefer to install from sources, after installing the dependencies, obtain the source archive from
112
+ `GitHub <https://github.com/diffpy/diffpy.labpdfproc/>`_. Once installed, ``cd`` into your ``diffpy.labpdfproc`` directory
113
+ and run the following ::
114
+
115
+ pip install .
116
+
117
+ Support and Contribute
118
+ ----------------------
119
+
120
+ `Diffpy user group <https://groups.google.com/g/diffpy-users>`_ is the discussion forum for general questions and discussions about the use of diffpy.labpdfproc. Please join the diffpy.labpdfproc users community by joining the Google group. The diffpy.labpdfproc project welcomes your expertise and enthusiasm!
121
+
122
+ If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.labpdfproc/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.labpdfproc/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.
123
+
124
+ Feel free to fork the project and contribute. To install diffpy.labpdfproc
125
+ in a development mode, with its sources being directly used by Python
126
+ rather than copied to a package directory, use the following in the root
127
+ directory ::
128
+
129
+ pip install -e .
130
+
131
+ To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit
132
+ hooks.
133
+
134
+ 1. Install pre-commit in your working environment by running ``conda install pre-commit``.
135
+
136
+ 2. Initialize pre-commit (one time only) ``pre-commit install``.
137
+
138
+ Thereafter your code will be linted by black and isort and checked against flake8 before you can commit.
139
+ If it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should
140
+ pass after they are modified). If the flake8 test fails please see the error messages and fix them manually before
141
+ trying to commit again.
142
+
143
+ Improvements and fixes are always appreciated.
144
+
145
+ Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.
146
+
147
+ Contact
148
+ -------
149
+
150
+ For more information on diffpy.labpdfproc please visit the project `web-page <https://diffpy.github.io/>`_ or email Prof. Simon Billinge at sb2896@columbia.edu.
diffpy_labpdfproc-0.1.1/README.rst ADDED
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+ |Icon| |title|_
2
+ ===============
3
+
4
+ .. |title| replace:: diffpy.labpdfproc
5
+ .. _title: https://diffpy.github.io/diffpy.labpdfproc
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+
7
+ .. |Icon| image:: https://avatars.githubusercontent.com/diffpy
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+ :target: https://diffpy.github.io/diffpy.labpdfproc
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+ :height: 100px
10
+
11
+ |PyPi| |Forge| |PythonVersion| |PR|
12
+
13
+ |CI| |Codecov| |Black| |Tracking|
14
+
15
+ .. |Black| image:: https://img.shields.io/badge/code_style-black-black
16
+ :target: https://github.com/psf/black
17
+
18
+ .. |CI| image:: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml/badge.svg
19
+ :target: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml
20
+
21
+ .. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.labpdfproc/branch/main/graph/badge.svg
22
+ :target: https://codecov.io/gh/diffpy/diffpy.labpdfproc
23
+
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+ .. |Forge| image:: https://img.shields.io/conda/vn/conda-forge/diffpy.labpdfproc
25
+ :target: https://anaconda.org/conda-forge/diffpy.labpdfproc
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+
27
+ .. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
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+
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+ .. |PyPi| image:: https://img.shields.io/pypi/v/diffpy.labpdfproc
30
+ :target: https://pypi.org/project/diffpy.labpdfproc/
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+
32
+ .. |PythonVersion| image:: https://img.shields.io/pypi/pyversions/diffpy.labpdfproc
33
+ :target: https://pypi.org/project/diffpy.labpdfproc/
34
+
35
+ .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue
36
+ :target: https://github.com/diffpy/diffpy.labpdfproc/issues
37
+
38
+ Tools for processing x-ray powder diffraction data from laboratory sources
39
+
40
+ * LONGER DESCRIPTION HERE
41
+
42
+ For more information about the diffpy.labpdfproc library, please consult our `online documentation <https://diffpy.github.io/diffpy.labpdfproc>`_.
43
+
44
+ Citation
45
+ --------
46
+
47
+ If you use diffpy.labpdfproc in a scientific publication, we would like you to cite this package as
48
+
49
+ diffpy.labpdfproc Package, https://github.com/diffpy/diffpy.labpdfproc
50
+
51
+ Installation
52
+ ------------
53
+
54
+ The preferred method is to use `Miniconda Python
55
+ <https://docs.conda.io/projects/miniconda/en/latest/miniconda-install.html>`_
56
+ and install from the "conda-forge" channel of Conda packages.
57
+
58
+ To add "conda-forge" to the conda channels, run the following in a terminal. ::
59
+
60
+ conda config --add channels conda-forge
61
+
62
+ We want to install our packages in a suitable conda environment.
63
+ The following creates and activates a new environment named ``diffpy.labpdfproc_env`` ::
64
+
65
+ conda create -n diffpy.labpdfproc_env python=3
66
+ conda activate diffpy.labpdfproc_env
67
+
68
+ Then, to fully install ``diffpy.labpdfproc`` in our active environment, run ::
69
+
70
+ conda install diffpy.labpdfproc
71
+
72
+ Another option is to use ``pip`` to download and install the latest release from
73
+ `Python Package Index <https://pypi.python.org>`_.
74
+ To install using ``pip`` into your ``diffpy.labpdfproc_env`` environment, we will also have to install dependencies ::
75
+
76
+ pip install -r https://raw.githubusercontent.com/diffpy/diffpy.labpdfproc/main/requirements/run.txt
77
+
78
+ and then install the package ::
79
+
80
+ pip install diffpy.labpdfproc
81
+
82
+ If you prefer to install from sources, after installing the dependencies, obtain the source archive from
83
+ `GitHub <https://github.com/diffpy/diffpy.labpdfproc/>`_. Once installed, ``cd`` into your ``diffpy.labpdfproc`` directory
84
+ and run the following ::
85
+
86
+ pip install .
87
+
88
+ Support and Contribute
89
+ ----------------------
90
+
91
+ `Diffpy user group <https://groups.google.com/g/diffpy-users>`_ is the discussion forum for general questions and discussions about the use of diffpy.labpdfproc. Please join the diffpy.labpdfproc users community by joining the Google group. The diffpy.labpdfproc project welcomes your expertise and enthusiasm!
92
+
93
+ If you see a bug or want to request a feature, please `report it as an issue <https://github.com/diffpy/diffpy.labpdfproc/issues>`_ and/or `submit a fix as a PR <https://github.com/diffpy/diffpy.labpdfproc/pulls>`_. You can also post it to the `Diffpy user group <https://groups.google.com/g/diffpy-users>`_.
94
+
95
+ Feel free to fork the project and contribute. To install diffpy.labpdfproc
96
+ in a development mode, with its sources being directly used by Python
97
+ rather than copied to a package directory, use the following in the root
98
+ directory ::
99
+
100
+ pip install -e .
101
+
102
+ To ensure code quality and to prevent accidental commits into the default branch, please set up the use of our pre-commit
103
+ hooks.
104
+
105
+ 1. Install pre-commit in your working environment by running ``conda install pre-commit``.
106
+
107
+ 2. Initialize pre-commit (one time only) ``pre-commit install``.
108
+
109
+ Thereafter your code will be linted by black and isort and checked against flake8 before you can commit.
110
+ If it fails by black or isort, just rerun and it should pass (black and isort will modify the files so should
111
+ pass after they are modified). If the flake8 test fails please see the error messages and fix them manually before
112
+ trying to commit again.
113
+
114
+ Improvements and fixes are always appreciated.
115
+
116
+ Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.
117
+
118
+ Contact
119
+ -------
120
+
121
+ For more information on diffpy.labpdfproc please visit the project `web-page <https://diffpy.github.io/>`_ or email Prof. Simon Billinge at sb2896@columbia.edu.