diffpy.labpdfproc 0.1.1__tar.gz → 0.1.2__tar.gz

diffpy_labpdfproc-0.1.2/.codecov.yml

@@ -0,0 +1,34 @@
+# codecov can find this file anywhere in the repo, so we don't need to clutter
+# the root folder.
+#comment: false
+
+codecov:
+  notify:
+    require_ci_to_pass: no
+
+coverage:
+  status:
+    patch:
+      default:
+        target: '70'
+        if_no_uploads: error
+        if_not_found: success
+        if_ci_failed: failure
+    project:
+      default: false
+      library:
+        target: auto
+        if_no_uploads: error
+        if_not_found: success
+        if_ci_failed: error
+        paths: '!*/tests/.*'
+
+      tests:
+        target: 97.9%
+        paths: '*/tests/.*'
+        if_not_found: success
+
+flags:
+  tests:
+    paths:
+      - tests/

diffpy_labpdfproc-0.1.2/.coveragerc

@@ -0,0 +1,13 @@
+[run]
+source =
+    diffpy.labpdfproc
+[report]
+omit =
+    */python?.?/*
+    */site-packages/nose/*
+    # ignore _version.py and versioneer.py
+    .*version.*
+    *_version.py
+
+exclude_lines =
+    if __name__ == '__main__':

diffpy_labpdfproc-0.1.2/.flake8

@@ -0,0 +1,11 @@
+[flake8]
+exclude =
+    .git,
+    __pycache__,
+    build,
+    dist,
+    doc/source/conf.py
+max-line-length = 115
+# Ignore some style 'errors' produced while formatting by 'black'
+# https://black.readthedocs.io/en/stable/guides/using_black_with_other_tools.html#labels-why-pycodestyle-warnings
+extend-ignore = E203

diffpy_labpdfproc-0.1.2/.isort.cfg

@@ -0,0 +1,4 @@
+[settings]
+line_length = 115
+multi_line_output = 3
+include_trailing_comma = True

diffpy_labpdfproc-0.1.2/.pre-commit-config.yaml

@@ -0,0 +1,46 @@
+default_language_version:
+    python: python3
+ci:
+    autofix_commit_msg: |
+        [pre-commit.ci] auto fixes from pre-commit hooks
+    autofix_prs: true
+    autoupdate_branch: 'pre-commit-autoupdate'
+    autoupdate_commit_msg: '[pre-commit.ci] pre-commit autoupdate'
+    autoupdate_schedule: monthly
+    skip: [no-commit-to-branch]
+    submodules: false
+repos:
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.6.0
+    hooks:
+      - id: check-yaml
+      - id: end-of-file-fixer
+      - id: trailing-whitespace
+      - id: check-case-conflict
+      - id: check-merge-conflict
+      - id: check-toml
+      - id: check-added-large-files
+  - repo: https://github.com/psf/black
+    rev: 24.4.2
+    hooks:
+      - id: black
+  - repo: https://github.com/pycqa/flake8
+    rev: 7.0.0
+    hooks:
+      - id: flake8
+  - repo: https://github.com/pycqa/isort
+    rev: 5.13.2
+    hooks:
+      - id: isort
+        args: ["--profile", "black"]
+  - repo: https://github.com/kynan/nbstripout
+    rev: 0.7.1
+    hooks:
+      - id: nbstripout
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.4.0
+    hooks:
+      - id: no-commit-to-branch
+        name: Prevent Commit to Main Branch
+        args: ["--branch", "main"]
+        stages: [pre-commit]

{diffpy_labpdfproc-0.1.1 → diffpy_labpdfproc-0.1.2}/AUTHORS.rst

@@ -1,7 +1,7 @@
 Authors
 =======
 
-Billinge Group and community contibutors.
+Billinge Group and community contributors.
 
 Contributors
 ------------

diffpy_labpdfproc-0.1.2/CHANGELOG.rst

@@ -0,0 +1,35 @@
+=============
+Release Notes
+=============
+
+.. current developments
+
+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-0.1.2/CODE_OF_CONDUCT.rst

@@ -0,0 +1,133 @@
+=====================================
+ Contributor Covenant Code of Conduct
+=====================================
+
+Our Pledge
+----------
+
+We as members, contributors, and leaders pledge to make participation in our
+community a harassment-free experience for everyone, regardless of age, body
+size, visible or invisible disability, ethnicity, sex characteristics, gender
+identity and expression, level of experience, education, socio-economic status,
+nationality, personal appearance, race, caste, color, religion, or sexual
+identity and orientation.
+
+We pledge to act and interact in ways that contribute to an open, welcoming,
+diverse, inclusive, and healthy community.
+
+Our Standards
+-------------
+
+Examples of behavior that contributes to a positive environment for our
+community include:
+
+* Demonstrating empathy and kindness toward other people
+* Being respectful of differing opinions, viewpoints, and experiences
+* Giving and gracefully accepting constructive feedback
+* Accepting responsibility and apologizing to those affected by our mistakes,
+  and learning from the experience
+* Focusing on what is best not just for us as individuals, but for the overall
+  community
+
+Examples of unacceptable behavior include:
+
+* The use of sexualized language or imagery, and sexual attention or advances of
+  any kind
+* Trolling, insulting or derogatory comments, and personal or political attacks
+* Public or private harassment
+* Publishing others' private information, such as a physical or email address,
+  without their explicit permission
+* Other conduct which could reasonably be considered inappropriate in a
+  professional setting
+
+Enforcement Responsibilities
+----------------------------
+
+Community leaders are responsible for clarifying and enforcing our standards of
+acceptable behavior and will take appropriate and fair corrective action in
+response to any behavior that they deem inappropriate, threatening, offensive,
+or harmful.
+
+Community leaders have the right and responsibility to remove, edit, or reject
+comments, commits, code, wiki edits, issues, and other contributions that are
+not aligned to this Code of Conduct, and will communicate reasons for moderation
+decisions when appropriate.
+
+Scope
+-----
+
+This Code of Conduct applies within all community spaces, and also applies when
+an individual is officially representing the community in public spaces.
+Examples of representing our community include using an official email address,
+posting via an official social media account, or acting as an appointed
+representative at an online or offline event.
+
+Enforcement
+-----------
+
+Instances of abusive, harassing, or otherwise unacceptable behavior may be
+reported to the community leaders responsible for enforcement at
+sb2896@columbia.edu. All complaints will be reviewed and investigated promptly and fairly.
+
+All community leaders are obligated to respect the privacy and security of the
+reporter of any incident.
+
+Enforcement Guidelines
+----------------------
+
+Community leaders will follow these Community Impact Guidelines in determining
+the consequences for any action they deem in violation of this Code of Conduct:
+
+1. Correction
+****************
+
+**Community Impact**: Use of inappropriate language or other behavior deemed
+unprofessional or unwelcome in the community.
+
+**Consequence**: A private, written warning from community leaders, providing
+clarity around the nature of the violation and an explanation of why the
+behavior was inappropriate. A public apology may be requested.
+
+2. Warning
+*************
+
+**Community Impact**: A violation through a single incident or series of
+actions.
+
+**Consequence**: A warning with consequences for continued behavior. No
+interaction with the people involved, including unsolicited interaction with
+those enforcing the Code of Conduct, for a specified period of time. This
+includes avoiding interactions in community spaces as well as external channels
+like social media. Violating these terms may lead to a temporary or permanent
+ban.
+
+3. Temporary Ban
+******************
+
+**Community Impact**: A serious violation of community standards, including
+sustained inappropriate behavior.
+
+**Consequence**: A temporary ban from any sort of interaction or public
+communication with the community for a specified period of time. No public or
+private interaction with the people involved, including unsolicited interaction
+with those enforcing the Code of Conduct, is allowed during this period.
+Violating these terms may lead to a permanent ban.
+
+4. Permanent Ban
+******************
+
+**Community Impact**: Demonstrating a pattern of violation of community
+standards, including sustained inappropriate behavior, harassment of an
+individual, or aggression toward or disparagement of classes of individuals.
+
+**Consequence**: A permanent ban from any sort of public interaction within the
+community.
+
+Attribution
+-----------
+
+This Code of Conduct is adapted from the `Contributor Covenant <https://www.contributor-covenant.org/version/2/1/code_of_conduct.html>`_.
+
+Community Impact Guidelines were inspired by `Mozilla's code of conduct enforcement ladder <https://github.com/mozilla/inclusion>`_.
+
+For answers to common questions about this code of conduct, see the `FAQ <https://www.contributor-covenant.org/faq>`_. `Translations are available <https://www.contributor-covenant.org/translations>`_

diffpy_labpdfproc-0.1.2/MANIFEST.in

@@ -0,0 +1,13 @@
+graft src
+graft tests
+graft requirements
+
+include AUTHORS.rst LICENSE*.rst README.rst
+include src/diffpy/labpdfproc/data *
+
+# Exclude all bytecode files and __pycache__ directories
+global-exclude *.py[cod]  # Exclude all .pyc, .pyo, and .pyd files.
+global-exclude .DS_Store  # Exclude Mac filesystem artifacts.
+global-exclude __pycache__  # Exclude Python cache directories.
+global-exclude .git*  # Exclude git files and directories.
+global-exclude .idea  # Exclude PyCharm project settings.

{diffpy_labpdfproc-0.1.1 → diffpy_labpdfproc-0.1.2}/PKG-INFO

@@ -1,7 +1,7 @@
 Metadata-Version: 2.1
 Name: diffpy.labpdfproc
-Version: 0.1.1
-Summary: Tools for processing x-ray powder diffraction data from laboratory sources
+Version: 0.1.2
+Summary: Tools for processing x-ray powder diffraction data from laboratory sources.
 Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
 Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
 Project-URL: Homepage, https://github.com/diffpy/diffpy.labpdfproc/
@@ -23,9 +23,12 @@ Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: Topic :: Scientific/Engineering :: Chemistry
 Requires-Python: >=3.10
 Description-Content-Type: text/x-rst
-License-File: LICENSE
 License-File: LICENSE.rst
 License-File: AUTHORS.rst
+Requires-Dist: numpy
+Requires-Dist: diffpy.utils
+Requires-Dist: pandas
+Requires-Dist: scipy
 
 |Icon| |title|_
 ===============
@@ -44,8 +47,8 @@ License-File: AUTHORS.rst
 .. |Black| image:: https://img.shields.io/badge/code_style-black-black
         :target: https://github.com/psf/black
 
-.. |CI| image:: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml/badge.svg
-        :target: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml
+.. |CI| image:: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg
+        :target: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/matrix-and-codecov-on-merge-to-main.yml
 
 .. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.labpdfproc/branch/main/graph/badge.svg
         :target: https://codecov.io/gh/diffpy/diffpy.labpdfproc
@@ -64,9 +67,30 @@ License-File: AUTHORS.rst
 .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue
         :target: https://github.com/diffpy/diffpy.labpdfproc/issues
 
-Tools for processing x-ray powder diffraction data from laboratory sources
+Tools for processing x-ray powder diffraction data from laboratory sources.
 
-* LONGER DESCRIPTION HERE
+PDFgetX3 has revolutionized how PDF methods can be applied to solve nanostructure problems.
+However, the program was designed for use with Rapid Acquisition PDF (RAPDF) data from synchrotron sources.
+A key approximation inherent in the use of PDFgetX3 for RAPDF data is that absorption effects are negligible.
+This is typically not the case for laboratory x-ray diffractometers, where absorption effects can be significant.
+
+This app is designed to preprocess data from laboratory x-ray diffractometers before using PDFgetX3 to obtain PDFs.
+The app currently carries out an absorption correction assuming a parallel beam capillary geometry
+which is the most common geometry for lab PDF measurements.
+
+The theory is described in the following paper:
+
+An ad hoc Absorption Correction for Reliable
+Pair-Distribution Functions from Low Energy x-ray Sources,
+Yucong Chen, Till Schertenleib, Andrew Yang, Pascal Schouwink,
+Wendy L. Queen and Simon J. L. Billinge, in preparation.
+
+The related experimental data acquisition protocols are described in the following paper:
+
+Protocols for Obtaining Reliable PDFs from Laboratory
+x-ray Sources Using PDFgetX3,
+Till Schertenleib, Daniel Schmuckler, Yucong Chen, Geng Bang Jin,
+Wendy L. Queen and Simon J. L. Billinge, in preparation.
 
 For more information about the diffpy.labpdfproc library, please consult our `online documentation <https://diffpy.github.io/diffpy.labpdfproc>`_.
 
@@ -100,11 +124,7 @@ Then, to fully install ``diffpy.labpdfproc`` in our active environment, run ::
 
 Another option is to use ``pip`` to download and install the latest release from
 `Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.labpdfproc_env`` environment, we will also have to install dependencies ::
-
-        pip install -r https://raw.githubusercontent.com/diffpy/diffpy.labpdfproc/main/requirements/run.txt
-
-and then install the package ::
+To install using ``pip`` into your ``diffpy.labpdfproc_env`` environment, type ::
 
         pip install diffpy.labpdfproc
 
@@ -114,12 +134,33 @@ and run the following ::
 
         pip install .
 
+Example
+-------
+
+Navigate to the directory that contains 1D diffraction patterns that you would like to process.
+Activate the conda environment (`conda activate diffpy.labpdfproc_env`) that contains the package and run the following command ::
+
+        labpdfproc <muD> <path/to/inputfile.txt>
+
+Here replace <muD> with the value of muD for your sample
+and <path/to/inputfile.txt> with the path and filename of your input file.
+For example, if the uncorrected data case is called zro2_mo.xy and is in the current directory
+and it has a muD of 2.5 then the command would be ::
+
+        labpdfproc 2.5 zro2_mo.xy
+
+Please type ::
+
+        labpdfproc --help
+
+for more information on the available options.
+
 Support and Contribute
 ----------------------
 
 `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!
 
-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>`_. 
+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>`_.
 
 Feel free to fork the project and contribute. To install diffpy.labpdfproc
 in a development mode, with its sources being directly used by Python
@@ -142,7 +183,7 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.
 
 Contact
 -------

{diffpy_labpdfproc-0.1.1 → diffpy_labpdfproc-0.1.2}/README.rst

@@ -15,8 +15,8 @@
 .. |Black| image:: https://img.shields.io/badge/code_style-black-black
         :target: https://github.com/psf/black
 
-.. |CI| image:: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml/badge.svg
-        :target: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/main.yml
+.. |CI| image:: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/matrix-and-codecov-on-merge-to-main.yml/badge.svg
+        :target: https://github.com/diffpy/diffpy.labpdfproc/actions/workflows/matrix-and-codecov-on-merge-to-main.yml
 
 .. |Codecov| image:: https://codecov.io/gh/diffpy/diffpy.labpdfproc/branch/main/graph/badge.svg
         :target: https://codecov.io/gh/diffpy/diffpy.labpdfproc
@@ -35,9 +35,30 @@
 .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue
         :target: https://github.com/diffpy/diffpy.labpdfproc/issues
 
-Tools for processing x-ray powder diffraction data from laboratory sources
+Tools for processing x-ray powder diffraction data from laboratory sources.
 
-* LONGER DESCRIPTION HERE
+PDFgetX3 has revolutionized how PDF methods can be applied to solve nanostructure problems.
+However, the program was designed for use with Rapid Acquisition PDF (RAPDF) data from synchrotron sources.
+A key approximation inherent in the use of PDFgetX3 for RAPDF data is that absorption effects are negligible.
+This is typically not the case for laboratory x-ray diffractometers, where absorption effects can be significant.
+
+This app is designed to preprocess data from laboratory x-ray diffractometers before using PDFgetX3 to obtain PDFs.
+The app currently carries out an absorption correction assuming a parallel beam capillary geometry
+which is the most common geometry for lab PDF measurements.
+
+The theory is described in the following paper:
+
+An ad hoc Absorption Correction for Reliable
+Pair-Distribution Functions from Low Energy x-ray Sources,
+Yucong Chen, Till Schertenleib, Andrew Yang, Pascal Schouwink,
+Wendy L. Queen and Simon J. L. Billinge, in preparation.
+
+The related experimental data acquisition protocols are described in the following paper:
+
+Protocols for Obtaining Reliable PDFs from Laboratory
+x-ray Sources Using PDFgetX3,
+Till Schertenleib, Daniel Schmuckler, Yucong Chen, Geng Bang Jin,
+Wendy L. Queen and Simon J. L. Billinge, in preparation.
 
 For more information about the diffpy.labpdfproc library, please consult our `online documentation <https://diffpy.github.io/diffpy.labpdfproc>`_.
 
@@ -71,11 +92,7 @@ Then, to fully install ``diffpy.labpdfproc`` in our active environment, run ::
 
 Another option is to use ``pip`` to download and install the latest release from
 `Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.labpdfproc_env`` environment, we will also have to install dependencies ::
-
-        pip install -r https://raw.githubusercontent.com/diffpy/diffpy.labpdfproc/main/requirements/run.txt
-
-and then install the package ::
+To install using ``pip`` into your ``diffpy.labpdfproc_env`` environment, type ::
 
         pip install diffpy.labpdfproc
 
@@ -85,12 +102,33 @@ and run the following ::
 
         pip install .
 
+Example
+-------
+
+Navigate to the directory that contains 1D diffraction patterns that you would like to process.
+Activate the conda environment (`conda activate diffpy.labpdfproc_env`) that contains the package and run the following command ::
+
+        labpdfproc <muD> <path/to/inputfile.txt>
+
+Here replace <muD> with the value of muD for your sample
+and <path/to/inputfile.txt> with the path and filename of your input file.
+For example, if the uncorrected data case is called zro2_mo.xy and is in the current directory
+and it has a muD of 2.5 then the command would be ::
+
+        labpdfproc 2.5 zro2_mo.xy
+
+Please type ::
+
+        labpdfproc --help
+
+for more information on the available options.
+
 Support and Contribute
 ----------------------
 
 `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!
 
-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>`_. 
+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>`_.
 
 Feel free to fork the project and contribute. To install diffpy.labpdfproc
 in a development mode, with its sources being directly used by Python
@@ -113,7 +151,7 @@ trying to commit again.
 
 Improvements and fixes are always appreciated.
 
-Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.
+Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.
 
 Contact
 -------

diffpy_labpdfproc-0.1.2/environment.yml

@@ -0,0 +1,6 @@
+name: diffpy.labpdfproc
+channels:
+  - conda-forge
+dependencies:
+  - python=3
+  - pip

{diffpy_labpdfproc-0.1.1 → diffpy_labpdfproc-0.1.2}/pyproject.toml

@@ -1,17 +1,17 @@
 [build-system]
-requires = ["setuptools>=62.0", "setuptools-git-versioning<2"]
+requires = ["setuptools>=62.0", "setuptools-git-versioning>=2.0"]
 build-backend = "setuptools.build_meta"
 
 [project]
 name = "diffpy.labpdfproc"
-dynamic=['version']
+dynamic=['version', 'dependencies']
 authors = [
   { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
 ]
 maintainers = [
   { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
 ]
-description = "Tools for processing x-ray powder diffraction data from laboratory sources"
+description = "Tools for processing x-ray powder diffraction data from laboratory sources."
 keywords = ['powder xrd', 'absorption correction', 'pdf', 'diffpy']
 readme = "README.rst"
 requires-python = ">=3.10"
@@ -42,12 +42,18 @@ template = "{tag}"
 dev_template = "{tag}"
 dirty_template = "{tag}"
 
+[project.scripts]
+labpdfproc = "diffpy.labpdfproc.labpdfprocapp:main"
+
 [tool.setuptools.packages.find]
 where = ["src"]  # list of folders that contain the packages (["."] by default)
 include = ["*"]  # package names should match these glob patterns (["*"] by default)
 exclude = ["diffpy.labpdfproc.tests*"]  # exclude packages matching these glob patterns (empty by default)
 namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
 
+[tool.setuptools.dynamic]
+dependencies = {file = ["requirements/pip.txt"]}
+
 [tool.black]
 line-length = 115
 include = '\.pyi?$'

diffpy_labpdfproc-0.1.2/requirements/README.txt

@@ -0,0 +1,11 @@
+# YOU MAY DELETE THIS FILE AFTER SETTING UP DEPENDENCIES!
+#
+# This directory is where you should place your project dependencies.
+# "pip.txt" should contain all required packages not available on conda.
+# All other files should contain only packages available to download from conda.
+# build.txt should contain all packages required to build (not run) the project.
+# run.txt should contain all packages (including optional packages) required for a user to run the program.
+# test.txt should contain all packages required for the testing suite and to ensure all tests pass.
+# docs.txt should contain all packages required for building the package documentation page.
+#
+# YOU MAY DELETE THIS FILE AFTER SETTING UP DEPENDENCIES!

diffpy_labpdfproc-0.1.2/requirements/build.txt

@@ -0,0 +1,2 @@
+python
+setuptools

diffpy_labpdfproc-0.1.2/requirements/conda.txt

@@ -0,0 +1,4 @@
+numpy
+diffpy.utils
+pandas
+scipy

diffpy_labpdfproc-0.1.2/requirements/docs.txt

@@ -0,0 +1,4 @@
+sphinx
+sphinx_rtd_theme
+doctr
+m2r

diffpy_labpdfproc-0.1.2/requirements/pip.txt

@@ -0,0 +1,4 @@
+numpy
+diffpy.utils
+pandas
+scipy

diffpy_labpdfproc-0.1.2/requirements/requirements-dev.txt

@@ -0,0 +1,20 @@
+# These are required for developing the package (running the tests, building
+# the documentation) but not necessarily required for _using_ it.
+black
+codecov
+coverage
+flake8
+isort
+nbstripout
+pre-commit
+pre-commit-hooks
+pytest
+pytest-mock
+sphinx
+twine
+# These are dependencies of various sphinx extensions for documentation.
+ipython
+matplotlib
+numpydoc
+sphinx-copybutton
+sphinx_rtd_theme

diffpy_labpdfproc-0.1.2/requirements/test.txt

@@ -0,0 +1,7 @@
+flake8
+pytest
+codecov
+coverage
+pytest-cov
+pytest-env
+pytest-mock

{diffpy_labpdfproc-0.1.1 → diffpy_labpdfproc-0.1.2}/src/diffpy/labpdfproc/__init__.py

@@ -13,7 +13,7 @@
 #
 ##############################################################################
 
-"""Tools for processing x-ray powder diffraction data from laboratory sources"""
+"""Tools for processing x-ray powder diffraction data from laboratory sources."""
 
 # package version
 from diffpy.labpdfproc.version import __version__

diffpy_labpdfproc-0.1.2/src/diffpy/labpdfproc/data/coefficient_list.csv

@@ -0,0 +1,5 @@
+-6.543824057313183,2.517676049711881e-10,-430.98705781061807,-1390.1242894055792,-2233.6043531698424,-2624.226082870084,-2590.22123249732
+5.020666247920394,-4.676545705328227e-10,875.3743680589598,2744.521375373735,4366.230491983095,5113.620084734874,5051.51673764446
+1.8615172482459748,3.25649449911046e-10,-663.8228448830648,-2027.2101338882571,-3194.0427904869357,-3728.3876362721985,-3684.6430045258744
+-1.9688714316525813,0.9999999998992586,224.64320300800793,666.0546805817288,1038.3830530062712,1207.4338980088214,1193.1790131535502
+0.9819818977427489,1.1680695590205036e-11,-28.533774174029173,-82.17596308875525,-126.6770208129477,-146.65755463691826,-144.8506009433783