diffpy.utils 3.4.2__tar.gz → 3.4.3__tar.gz

{diffpy_utils-3.4.2 → diffpy_utils-3.4.3}/AUTHORS.rst

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

{diffpy_utils-3.4.2 → diffpy_utils-3.4.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: diffpy.utils
-Version: 3.4.2
+Version: 3.4.3
 Summary: Shared utilities for diffpy packages
 Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
 Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
@@ -71,17 +71,25 @@ diffpy.utils Package
 General purpose shared utilities for the diffpy libraries.
 
 The diffpy.utils package provides functions for extracting array data from
-variously formatted text files and wx GUI utilities used by the PDFgui
-program.  The package also includes an interpolation function based on the
+variously formatted text files, an interpolation function based on the
 Whittaker-Shannon formula that can be used to resample a PDF or other profile
-function over a new grid.
+function over a new grid, `Diffraction_objects` for conveniently manipulating
+diffraction data, and some wx GUI utilities used by the PDFgui
+program.
 
 Citation
 --------
 
-If you use diffpy.utils in a scientific publication, we would like you to cite this package as
+If you use this program for a scientific research that leads
+to publication, we ask that you acknowledge use of the program
+by citing the following paper in your publication:
 
-        diffpy.utils Package, https://github.com/diffpy/diffpy.utils
+   P. Juhás, C. L. Farrow, X. Yang, K. R. Knox and S. J. L. Billinge,
+   `Complex modeling: a strategy and software program for combining
+   multiple information sources to solve ill posed structure and
+   nanostructure inverse problems
+   <http://dx.doi.org/10.1107/S2053273315014473>`__,
+   *Acta Crystallogr. A* **71**, 562-568 (2015).
 
 Documentation
 -------------
@@ -102,16 +110,18 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
 We want to install our packages in a suitable conda environment.
 The following creates and activates a new environment named ``diffpy.utils_env`` ::
 
-        conda create -n diffpy.utils_env python=3
+        conda create -n diffpy.utils_env diffpy.utils
         conda activate diffpy.utils_env
 
-Then, to fully install ``diffpy.utils`` in our active environment, run ::
+To confirm that the installation was successful, type ::
 
-        conda install diffpy.utils
+        python -c "import diffpy.utils; print(diffpy.utils.__version__)"
 
-Another option is to use ``pip`` to download and install the latest release from
+The output should print the latest version displayed on the badges above.
+
+If the above does not work, you can use ``pip`` to download and install the latest release from
 `Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.utils_env`` environment type ::
+To install using ``pip`` into your ``diffpy.utils_env`` environment, type ::
 
         pip install diffpy.utils
 
@@ -121,6 +131,11 @@ and run the following ::
 
         pip install .
 
+Getting Started
+---------------
+
+You may consult our `online documentation <https://diffpy.github.io/diffpy.utils>`_ for tutorials and API references.
+
 Support and Contribute
 ----------------------
 

{diffpy_utils-3.4.2 → diffpy_utils-3.4.3}/README.rst

@@ -41,17 +41,25 @@ diffpy.utils Package
 General purpose shared utilities for the diffpy libraries.
 
 The diffpy.utils package provides functions for extracting array data from
-variously formatted text files and wx GUI utilities used by the PDFgui
-program.  The package also includes an interpolation function based on the
+variously formatted text files, an interpolation function based on the
 Whittaker-Shannon formula that can be used to resample a PDF or other profile
-function over a new grid.
+function over a new grid, `Diffraction_objects` for conveniently manipulating
+diffraction data, and some wx GUI utilities used by the PDFgui
+program.
 
 Citation
 --------
 
-If you use diffpy.utils in a scientific publication, we would like you to cite this package as
+If you use this program for a scientific research that leads
+to publication, we ask that you acknowledge use of the program
+by citing the following paper in your publication:
 
-        diffpy.utils Package, https://github.com/diffpy/diffpy.utils
+   P. Juhás, C. L. Farrow, X. Yang, K. R. Knox and S. J. L. Billinge,
+   `Complex modeling: a strategy and software program for combining
+   multiple information sources to solve ill posed structure and
+   nanostructure inverse problems
+   <http://dx.doi.org/10.1107/S2053273315014473>`__,
+   *Acta Crystallogr. A* **71**, 562-568 (2015).
 
 Documentation
 -------------
@@ -72,16 +80,18 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
 We want to install our packages in a suitable conda environment.
 The following creates and activates a new environment named ``diffpy.utils_env`` ::
 
-        conda create -n diffpy.utils_env python=3
+        conda create -n diffpy.utils_env diffpy.utils
         conda activate diffpy.utils_env
 
-Then, to fully install ``diffpy.utils`` in our active environment, run ::
+To confirm that the installation was successful, type ::
 
-        conda install diffpy.utils
+        python -c "import diffpy.utils; print(diffpy.utils.__version__)"
 
-Another option is to use ``pip`` to download and install the latest release from
+The output should print the latest version displayed on the badges above.
+
+If the above does not work, you can use ``pip`` to download and install the latest release from
 `Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.utils_env`` environment type ::
+To install using ``pip`` into your ``diffpy.utils_env`` environment, type ::
 
         pip install diffpy.utils
 
@@ -91,6 +101,11 @@ and run the following ::
 
         pip install .
 
+Getting Started
+---------------
+
+You may consult our `online documentation <https://diffpy.github.io/diffpy.utils>`_ for tutorials and API references.
+
 Support and Contribute
 ----------------------
 

{diffpy_utils-3.4.2 → diffpy_utils-3.4.3}/pyproject.toml

@@ -1,5 +1,5 @@
 [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]
@@ -49,7 +49,7 @@ exclude = []  # 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/run.txt"]}
+dependencies = {file = ["requirements/pip.txt"]}
 
 [tool.black]
 line-length = 115

{diffpy_utils-3.4.2 → diffpy_utils-3.4.3}/src/diffpy.utils.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: diffpy.utils
-Version: 3.4.2
+Version: 3.4.3
 Summary: Shared utilities for diffpy packages
 Author-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
 Maintainer-email: "Simon J.L. Billinge group" <simon.billinge@gmail.com>
@@ -71,17 +71,25 @@ diffpy.utils Package
 General purpose shared utilities for the diffpy libraries.
 
 The diffpy.utils package provides functions for extracting array data from
-variously formatted text files and wx GUI utilities used by the PDFgui
-program.  The package also includes an interpolation function based on the
+variously formatted text files, an interpolation function based on the
 Whittaker-Shannon formula that can be used to resample a PDF or other profile
-function over a new grid.
+function over a new grid, `Diffraction_objects` for conveniently manipulating
+diffraction data, and some wx GUI utilities used by the PDFgui
+program.
 
 Citation
 --------
 
-If you use diffpy.utils in a scientific publication, we would like you to cite this package as
+If you use this program for a scientific research that leads
+to publication, we ask that you acknowledge use of the program
+by citing the following paper in your publication:
 
-        diffpy.utils Package, https://github.com/diffpy/diffpy.utils
+   P. Juhás, C. L. Farrow, X. Yang, K. R. Knox and S. J. L. Billinge,
+   `Complex modeling: a strategy and software program for combining
+   multiple information sources to solve ill posed structure and
+   nanostructure inverse problems
+   <http://dx.doi.org/10.1107/S2053273315014473>`__,
+   *Acta Crystallogr. A* **71**, 562-568 (2015).
 
 Documentation
 -------------
@@ -102,16 +110,18 @@ To add "conda-forge" to the conda channels, run the following in a terminal. ::
 We want to install our packages in a suitable conda environment.
 The following creates and activates a new environment named ``diffpy.utils_env`` ::
 
-        conda create -n diffpy.utils_env python=3
+        conda create -n diffpy.utils_env diffpy.utils
         conda activate diffpy.utils_env
 
-Then, to fully install ``diffpy.utils`` in our active environment, run ::
+To confirm that the installation was successful, type ::
 
-        conda install diffpy.utils
+        python -c "import diffpy.utils; print(diffpy.utils.__version__)"
 
-Another option is to use ``pip`` to download and install the latest release from
+The output should print the latest version displayed on the badges above.
+
+If the above does not work, you can use ``pip`` to download and install the latest release from
 `Python Package Index <https://pypi.python.org>`_.
-To install using ``pip`` into your ``diffpy.utils_env`` environment type ::
+To install using ``pip`` into your ``diffpy.utils_env`` environment, type ::
 
         pip install diffpy.utils
 
@@ -121,6 +131,11 @@ and run the following ::
 
         pip install .
 
+Getting Started
+---------------
+
+You may consult our `online documentation <https://diffpy.github.io/diffpy.utils>`_ for tutorials and API references.
+
 Support and Contribute
 ----------------------
 

{diffpy_utils-3.4.2 → diffpy_utils-3.4.3}/src/diffpy.utils.egg-info/SOURCES.txt

@@ -5,9 +5,9 @@ MANIFEST.in
 README.rst
 pyproject.toml
 requirements/build.txt
+requirements/conda.txt
 requirements/docs.txt
 requirements/pip.txt
-requirements/run.txt
 requirements/test.txt
 src/diffpy/__init__.py
 src/diffpy.utils.egg-info/PKG-INFO
@@ -17,7 +17,6 @@ src/diffpy.utils.egg-info/requires.txt
 src/diffpy.utils.egg-info/top_level.txt
 src/diffpy/utils/__init__.py
 src/diffpy/utils/tools.py
-src/diffpy/utils/version.cfg
 src/diffpy/utils/version.py
 src/diffpy/utils/parsers/__init__.py
 src/diffpy/utils/parsers/custom_exceptions.py
@@ -35,6 +34,7 @@ tests/test_loaddata.py
 tests/test_resample.py
 tests/test_serialization.py
 tests/test_tools.py
+tests/test_version.py
 tests/testdata/generated_db.json
 tests/testdata/generatewarnings.txt
 tests/testdata/loaddata01.txt

diffpy_utils-3.4.3/src/diffpy.utils.egg-info/requires.txt

@@ -0,0 +1 @@
+numpy

{diffpy_utils-3.4.2 → diffpy_utils-3.4.3}/tests/test_diffraction_objects.py

@@ -232,7 +232,7 @@ def test_diffraction_objects_equality(inputs1, inputs2, expected):
 
 
 def test_dump(tmp_path, mocker):
-    x, y = np.linspace(0, 10, 11), np.linspace(0, 10, 11)
+    x, y = np.linspace(0, 5, 6), np.linspace(0, 5, 6)
     directory = Path(tmp_path)
     file = directory / "testfile"
     test = Diffraction_object()
@@ -242,8 +242,12 @@ def test_dump(tmp_path, mocker):
     test.insert_scattering_quantity(
         x, y, "q", metadata={"thing1": 1, "thing2": "thing2", "package_info": {"package2": "3.4.5"}}
     )
-    with mocker.patch("importlib.metadata.version", return_value="3.3.0"), freeze_time("2012-01-14"):
+
+    mocker.patch("importlib.metadata.version", return_value="3.3.0")
+
+    with freeze_time("2012-01-14"):
         test.dump(file, "q")
+
     with open(file, "r") as f:
         actual = f.read()
     expected = (
@@ -256,10 +260,6 @@ def test_dump(tmp_path, mocker):
         "3.000000000000000000e+00 3.000000000000000000e+00\n"
         "4.000000000000000000e+00 4.000000000000000000e+00\n"
         "5.000000000000000000e+00 5.000000000000000000e+00\n"
-        "6.000000000000000000e+00 6.000000000000000000e+00\n"
-        "7.000000000000000000e+00 7.000000000000000000e+00\n"
-        "8.000000000000000000e+00 8.000000000000000000e+00\n"
-        "9.000000000000000000e+00 9.000000000000000000e+00\n"
-        "1.000000000000000000e+01 1.000000000000000000e+01\n"
     )
+
     assert actual == expected

diffpy_utils-3.4.3/tests/test_version.py

@@ -0,0 +1,10 @@
+"""Unit tests for __version__.py
+"""
+
+import diffpy.utils
+
+
+def test_package_version():
+    """Ensure the package version is defined and not set to the initial placeholder."""
+    assert hasattr(diffpy.utils, "__version__")
+    assert diffpy.utils.__version__ != "0.0.0"

diffpy_utils-3.4.2/requirements/build.txt

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

diffpy_utils-3.4.2/src/diffpy/utils/version.cfg

@@ -1,6 +0,0 @@
-[DEFAULT]
-version = 3.2.7
-commit = 45e562b77b9ca90270b5d348a3b75588193da915
-date = 2024-01-20 03:07:19 +0000
-timestamp = 1705720039
-