diffpy.mpdf 1.0.0__tar.gz → 1.0.2__tar.gz

{diffpy.mpdf-1.0.0 → diffpy.mpdf-1.0.2}/AUTHORS.txt

@@ -1,8 +1,8 @@
-Benjamin Frandsen
-Parker Hamilton
-Jacob Christensen
-Eric Stubben
-Victor Velasco
-Pavol Juhas
-Xiaohao Yang
-Simon J.L. Billinge
+Benjamin Frandsen
+Parker Hamilton
+Jacob Christensen
+Eric Stubben
+Victor Velasco
+Pavol Juhas
+Xiaohao Yang
+Simon J.L. Billinge

{diffpy.mpdf-1.0.0 → diffpy.mpdf-1.0.2}/LICENSE.txt

@@ -1,11 +1,11 @@
-Copyright 2022 BENJAMIN ALLEN FRANDSEN
-
-Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
-
-1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
-
-2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
-
-3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.
-
+Copyright 2022 BENJAMIN ALLEN FRANDSEN
+
+Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.
+
 THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

{diffpy.mpdf-1.0.0 → diffpy.mpdf-1.0.2}/MANIFEST.in

@@ -1,4 +1,4 @@
-recursive-include diffpy *
-include AUTHORS.txt LICENSE*.txt README.rst
-include setup.cfg
-recursive-exclude diffpy *.pyc
+recursive-include diffpy *
+include AUTHORS.txt LICENSE*.txt README.rst
+include setup.cfg
+recursive-exclude diffpy *.pyc

{diffpy.mpdf-1.0.0/diffpy.mpdf.egg-info → diffpy.mpdf-1.0.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: diffpy.mpdf
-Version: 1.0.0
+Version: 1.0.2
 Summary: Tools for magnetic PDF analysis.
 Author-email: Benjamin Frandsen <benfrandsen@byu.edu>
 License: Copyright 2022 BENJAMIN ALLEN FRANDSEN
@@ -25,9 +25,9 @@ Classifier: Operating System :: MacOS :: MacOS X
 Classifier: Operating System :: Microsoft :: Windows
 Classifier: Operating System :: POSIX
 Classifier: Operating System :: Unix
-Classifier: Programming Language :: Python :: 3.5
+Classifier: Programming Language :: Python :: 3.7
 Classifier: Topic :: Scientific/Engineering :: Physics
-Requires-Python: >=3.5
+Requires-Python: >=3.7
 Description-Content-Type: text/markdown
 License-File: LICENSE.txt
 License-File: AUTHORS.txt
@@ -43,7 +43,7 @@ Please cite: Frandsen _et al._, "diffpy.mpdf: open-source software for magnetic
 
 ## Requirements
 
-This package requires Python 3.5 or greater and the following software:
+This package requires Python 3.7 and the following software:
 
 numpy, matplotlib, scipy, diffpy.Structure, diffpy.srreal
 
@@ -55,10 +55,10 @@ Current supported platforms are Linux (64- and 32-bit) and MacOS (64-bit). With
 
 ## Installation
 
-The recommended way to install this package is first to install diffpy-cmi through conda using the Anaconda python distribution, then install diffpy.mpdf from source. See https://www.anaconda.com/distribution for instructions about installing the Anaconda python distribution.
+The recommended way to install this package is first to install diffpy-cmi through conda using the Anaconda python distribution, then install diffpy.mpdf using pip. See https://www.anaconda.com/distribution for instructions about installing the Anaconda python distribution. See also https://www.diffpy.org/products/diffpycmi/index.html for the diffpy-cmi installation instructions (reproduced here for convenience).
 
 #### Step 1 (recommended): Create and activate a conda environment for diffpy + diffpy.mpdf.
-    >>> conda create --name diffpy python=3
+    >>> conda create --name diffpy python=3.7
     >>> conda activate diffpy
 Note that you can name the environment anything you choose by passing it a different name after the --name flag in the first command.
 
@@ -66,8 +66,12 @@ Note that you can name the environment anything you choose by passing it a diffe
     >>> conda install -c diffpy diffpy-cmi
 Make sure you are installing this in the environment you created in the previous step.
 
-#### Step 3: Install diffpy.mpdf
-Clone or download this repository on your local machine. Navigate to the downloaded repository and run the following command (making sure that you are in the environment you created in Step 1).
+#### Step 3: Install diffpy.mpdf with pip
+Making sure you have activated your diffpy environment, run the command:
+
+    >>> pip install diffpy.mpdf
+
+Alternatively, you can install from source by cloning or downloading the github repository https://github.com/FrandsenGroup/diffpy.mpdf on your local machine, navigating to the downloaded repository, and running the following command (making sure that you are in the environment you created in Step 1):
 
     >>> python setup.py install
 
@@ -76,6 +80,8 @@ Complete documentation is available  at [https://frandsengroup.github.io/diffpy.
 
 Several examples to help you get started with mPDF analysis are available as jupyter notebooks at [https://github.com/FrandsenGroup/mPDF-tutorial](https://github.com/FrandsenGroup/mPDF-tutorial).
 
+You may also check out [https://addie.ornl.gov/simulating_mpdf](https://addie.ornl.gov/simulating_mpdf) for a web-based tool to calculate mPDF patterns from magnetic CIF (mCIF) files. 
+
 ## Contributors
 
 Benjamin Frandsen, Parker Hamilton, Jacob Christensen, Eric Stubben, Victor Velasco, Pavol Juhas, Xiaohao Yang, and Simon Billinge.

{diffpy.mpdf-1.0.0 → diffpy.mpdf-1.0.2}/README.md

@@ -9,7 +9,7 @@ Please cite: Frandsen _et al._, "diffpy.mpdf: open-source software for magnetic
 
 ## Requirements
 
-This package requires Python 3.5 or greater and the following software:
+This package requires Python 3.7 and the following software:
 
 numpy, matplotlib, scipy, diffpy.Structure, diffpy.srreal
 
@@ -21,10 +21,10 @@ Current supported platforms are Linux (64- and 32-bit) and MacOS (64-bit). With
 
 ## Installation
 
-The recommended way to install this package is first to install diffpy-cmi through conda using the Anaconda python distribution, then install diffpy.mpdf from source. See https://www.anaconda.com/distribution for instructions about installing the Anaconda python distribution.
+The recommended way to install this package is first to install diffpy-cmi through conda using the Anaconda python distribution, then install diffpy.mpdf using pip. See https://www.anaconda.com/distribution for instructions about installing the Anaconda python distribution. See also https://www.diffpy.org/products/diffpycmi/index.html for the diffpy-cmi installation instructions (reproduced here for convenience).
 
 #### Step 1 (recommended): Create and activate a conda environment for diffpy + diffpy.mpdf.
-    >>> conda create --name diffpy python=3
+    >>> conda create --name diffpy python=3.7
     >>> conda activate diffpy
 Note that you can name the environment anything you choose by passing it a different name after the --name flag in the first command.
 
@@ -32,8 +32,12 @@ Note that you can name the environment anything you choose by passing it a diffe
     >>> conda install -c diffpy diffpy-cmi
 Make sure you are installing this in the environment you created in the previous step.
 
-#### Step 3: Install diffpy.mpdf
-Clone or download this repository on your local machine. Navigate to the downloaded repository and run the following command (making sure that you are in the environment you created in Step 1).
+#### Step 3: Install diffpy.mpdf with pip
+Making sure you have activated your diffpy environment, run the command:
+
+    >>> pip install diffpy.mpdf
+
+Alternatively, you can install from source by cloning or downloading the github repository https://github.com/FrandsenGroup/diffpy.mpdf on your local machine, navigating to the downloaded repository, and running the following command (making sure that you are in the environment you created in Step 1):
 
     >>> python setup.py install
 
@@ -42,6 +46,8 @@ Complete documentation is available  at [https://frandsengroup.github.io/diffpy.
 
 Several examples to help you get started with mPDF analysis are available as jupyter notebooks at [https://github.com/FrandsenGroup/mPDF-tutorial](https://github.com/FrandsenGroup/mPDF-tutorial).
 
+You may also check out [https://addie.ornl.gov/simulating_mpdf](https://addie.ornl.gov/simulating_mpdf) for a web-based tool to calculate mPDF patterns from magnetic CIF (mCIF) files. 
+
 ## Contributors
 
 Benjamin Frandsen, Parker Hamilton, Jacob Christensen, Eric Stubben, Victor Velasco, Pavol Juhas, Xiaohao Yang, and Simon Billinge.

{diffpy.mpdf-1.0.0 → diffpy.mpdf-1.0.2}/diffpy/__init__.py

@@ -1,17 +1,17 @@
-#!/usr/bin/env python
-##############################################################################
-#
-# diffpy.mpdf         by Frandsen Group
-#                     Benjamin A. Frandsen benfrandsen@byu.edu
-#                     (c) 2022 Benjamin Allen Frandsen
-#                      All rights reserved
-#
-# File coded by:    Benjamin Frandsen
-#
-# See AUTHORS.txt for a list of people who contributed.
-# See LICENSE.txt for license information.
-#
-##############################################################################
-
-__import__('pkg_resources').declare_namespace(__name__)
-
+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.mpdf         by Frandsen Group
+#                     Benjamin A. Frandsen benfrandsen@byu.edu
+#                     (c) 2022 Benjamin Allen Frandsen
+#                      All rights reserved
+#
+# File coded by:    Benjamin Frandsen
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+
+__import__('pkg_resources').declare_namespace(__name__)
+

{diffpy.mpdf-1.0.0 → diffpy.mpdf-1.0.2}/diffpy/mpdf/__init__.py

@@ -1,32 +1,32 @@
-#!/usr/bin/env python
-##############################################################################
-#
-# diffpy.mpdf         by Frandsen Group
-#                     Benjamin A. Frandsen benfrandsen@byu.edu
-#                     (c) 2022 Benjamin Allen Frandsen
-#                      All rights reserved
-#
-# File coded by:    Benjamin Frandsen
-#
-# See AUTHORS.txt for a list of people who contributed.
-# See LICENSE.txt for license information.
-#
-##############################################################################
-
-"""Tools for magnetic pair distribution function analysis
-"""
-
-# package version
-from diffpy.mpdf.version import __version__
-
-# convenience imports
-from diffpy.mpdf.magstructure import *
-from diffpy.mpdf.mpdfcalculator import *
-from diffpy.mpdf.magutils import *
-from diffpy.mpdf.mpdf3Dcalculator import *
-from diffpy.mpdf.visualize3D import *
-from diffpy.mpdf.mciftools import *
-from diffpy.mpdf.simpleparser import *
-from diffpy.mpdf.mpdftransformer import *
-
-# End of file
+#!/usr/bin/env python
+##############################################################################
+#
+# diffpy.mpdf         by Frandsen Group
+#                     Benjamin A. Frandsen benfrandsen@byu.edu
+#                     (c) 2022 Benjamin Allen Frandsen
+#                      All rights reserved
+#
+# File coded by:    Benjamin Frandsen
+#
+# See AUTHORS.txt for a list of people who contributed.
+# See LICENSE.txt for license information.
+#
+##############################################################################
+
+"""Tools for magnetic pair distribution function analysis
+"""
+
+# package version
+from diffpy.mpdf.version import __version__
+
+# convenience imports
+from diffpy.mpdf.magstructure import *
+from diffpy.mpdf.mpdfcalculator import *
+from diffpy.mpdf.magutils import *
+from diffpy.mpdf.mpdf3Dcalculator import *
+from diffpy.mpdf.visualize3D import *
+from diffpy.mpdf.mciftools import *
+from diffpy.mpdf.simpleparser import *
+from diffpy.mpdf.mpdftransformer import *
+
+# End of file

{diffpy.mpdf-1.0.0 → diffpy.mpdf-1.0.2}/diffpy/mpdf/gitarchive.cfg

@@ -1,5 +1,5 @@
-[DEFAULT]
-commit = $Format:%H$
-date = $Format:%ai$
-timestamp = $Format:%at$
-refnames = $Format:%D$
+[DEFAULT]
+commit = $Format:%H$
+date = $Format:%ai$
+timestamp = $Format:%at$
+refnames = $Format:%D$