From 3625e21ef4bb17fd25e71a0cf6d8e0f3514206dd Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Thu, 18 Dec 2025 20:54:02 -0500 Subject: [PATCH 1/2] fix: bring README up to current standards and add the manuscript --- README.rst | 28 +++++++--------------------- 1 file changed, 7 insertions(+), 21 deletions(-) diff --git a/README.rst b/README.rst index 9f69ba7..abab13e 100644 --- a/README.rst +++ b/README.rst @@ -38,9 +38,9 @@ Python package for manipulating and comparing diffraction data ``diffpy.morph`` is a Python software package designed to increase the insight -researchers can obtain from measured diffraction data +researchers can obtain from measured data including diffraction data and atomic pair distribution functions -(PDFs) in a model-independent way. The program was designed to help a +(PDFs) in a model-independent way. For example, the program was designed to help a researcher answer the question: "Has my material undergone a phase transition between these two measurements?" @@ -73,26 +73,12 @@ Citation If you use diffpy.morph in a scientific publication, we would like you to cite this package as - diffpy.morph Package, https://github.com/diffpy/diffpy.morph -REQUIREMENTS ------------------------------------------------------------------------- - -``diffpy.morph`` is currently run from the command line, which requires opening -and typing into a terminal window or Windows command prompt. It is -recommended that you consult online resources and become somewhat -familiar before using ``diffpy.morph``. - -``diffpy.morph`` can be run with Python 3.11 or higher. It makes use of several third party -libraries that you'll need to run the app and its components. - -* `NumPy` - library for scientific computing with Python -* `matplotlib` - Python 2D plotting library -* `SciPy` - library for highly technical Python computing -* `diffpy.utils` - `shared helper utilities `_ for wx GUI - -These dependencies will be installed automatically if you use the conda -installation procedure described below. +"diffpy.morph: Python tools for model independent comparisons between sets of 1D functions" by +Andrew Yang, Luis Kitsu Iglesias, Michael F. Toney, Samuel D. Marks, Joshua Safin, Vivian R. K. Wall, +Katherine Page, Naomi S. Ginsberg, Dillon Hanlon, Nicholas Leonard, Samuel W. Teitelbaum, +Timothy B. van Driel, Chia-Hao Liu, Soham Banerjee, Christopher L. Farrow, Pavol Juhas, +Emil S. Bozin, Simon J. L. Billinge, to be published. Installation ------------ From 7520564b0f738e176f0d83b6f4c11187b44fde4c Mon Sep 17 00:00:00 2001 From: Simon Billinge Date: Thu, 18 Dec 2025 20:56:45 -0500 Subject: [PATCH 2/2] news --- news/readme.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/readme.rst diff --git a/news/readme.rst b/news/readme.rst new file mode 100644 index 0000000..6d498bc --- /dev/null +++ b/news/readme.rst @@ -0,0 +1,23 @@ +**Added:** + +* No news added: simple doc clean + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +*