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sbillinge merged 3 commits into from
Nov 20, 2025
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skpkg: add CHAGELOG.rst, README.rst, license, update pyproject.toml #150

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d6fc863
skpkg: add CHAGELOG.rst, README.rst, license, update pyproject.toml
stevenhua0320 Nov 20, 2025
a0d4c2c
chore: Add instructions back to README.rst and revert history of CHAN…
stevenhua0320 Nov 20, 2025
f795440
chore: add activate for env to make consistent.
stevenhua0320 Nov 20, 2025
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13 changes: 8 additions & 5 deletions README.rst
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Expand Up @@ -25,6 +25,7 @@
:target: https://anaconda.org/conda-forge/diffpy.pdffit2

.. |PR| image:: https://img.shields.io/badge/PR-Welcome-29ab47ff
:target: https://github.com/diffpy/diffpy.pdffit2/pulls

.. |PyPI| image:: https://img.shields.io/pypi/v/diffpy.pdffit2
:target: https://pypi.org/project/diffpy.pdffit2/
Expand Down Expand Up @@ -116,16 +117,18 @@ Install pdffit2 using ``pip`` to download and install the latest version from `P

pip install diffpy.pdffit2
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@sbillinge sbillinge Nov 20, 2025

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instructions here need to be changed to be the same as the instructions in INSTRUCTIONS.txt I think

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@stevenhua0320 stevenhua0320 Nov 20, 2025

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Should it be maintained as the original form of installation guide as before? I don't think we have a INSTRUCTIONS.txt in this package.

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@sbillinge sbillinge Nov 20, 2025

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ah, you are right. I was getting confused. Yes, in that case keep it as it was before. I don't think anything changed.


To confirm that the installation was successful, type ::

python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)"

If you prefer to install from sources, after installing the dependencies, obtain the source archive from
`GitHub <https://github.com/diffpy/diffpy.pdffit2/>`_. Once installed, ``cd`` into your ``diffpy.pdffit2`` directory
and run the following ::

pip install .


You can type the following command to verify the installation is successful. ::

python -c "import diffpy.pdffit2; print(diffpy.pdffit2.__version__)"


Getting Started
---------------

Expand Down Expand Up @@ -170,7 +173,7 @@ trying to commit again.

Improvements and fixes are always appreciated.

Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.pdffit2/blob/main/CODE_OF_CONDUCT.rst>`_.
Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.pdffit2/blob/main/CODE-OF-CONDUCT.rst>`_.

Contact
-------
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52 changes: 23 additions & 29 deletions docs/source/license.rst
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Expand Up @@ -25,32 +25,26 @@ For more information please visit the project web-page:
or email Prof. Simon Billinge at sb2896@columbia.edu

Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions
are met:

* Redistributions of source code must retain the above copyright
notice, this list of conditions and the following disclaimer.

* 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.

* 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 COPYRIGHT HOLDER "AS IS". COPYRIGHT HOLDER
EXPRESSLY DISCLAIMS ANY AND ALL WARRANTIES AND CONDITIONS, EITHER
EXPRESS OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY, TITLE, FITNESS, ADEQUACY OR SUITABILITY
FOR A PARTICULAR PURPOSE, AND ANY WARRANTIES OF FREEDOM FROM
INFRINGEMENT OF ANY DOMESTIC OR FOREIGN PATENT, COPYRIGHTS, TRADE
SECRETS OR OTHER PROPRIETARY RIGHTS OF ANY PARTY. IN NO EVENT SHALL
COPYRIGHT HOLDER BE LIABLE TO ANY PARTY 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 OR RELATING TO THIS AGREEMENT, EVEN IF ADVISED OF THE
POSSIBILITY OF SUCH DAMAGE.
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.
3 changes: 3 additions & 0 deletions pyproject.toml
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Expand Up @@ -48,6 +48,9 @@ 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-pdffit2 = "diffpy.pdffit2_app:main"

[tool.setuptools.dynamic]
dependencies = {file = ["requirements/pip.txt"]}

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