From be0a4791cc7d9f730f0c5fcc961d3e672d062b83 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 28 Jul 2025 12:28:58 -0400 Subject: [PATCH 1/6] chore: and cmi long desc --- README.rst | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/README.rst b/README.rst index 132ab6c..f3d06ca 100644 --- a/README.rst +++ b/README.rst @@ -37,7 +37,9 @@ Complex modeling infrastructure: a modulare framework for multi-modal modeling of scientific data. -* LONGER DESCRIPTION HERE +The software provides functionality for storage and manipulation of structure data and calculation of structure-based quantities, such as PDF, SAS, bond valence sums, atom overlaps, bond lengths, and coordinations. Most importantly the DiffPy-CMI package contains a fitting framework for combining multiple experimental inputs in a single optimization problem. + +This is an early release of code that is under intense development, with support for installation on Unix, Linux, and Macintosh machines. The scope and documentation of the project will evolve rapidly, but we want to make the code available at the earliest possible date. Please make use of the software and provide feedback and suggestions for improvement, but please be patient and check back frequently for updates. For more information about the diffpy.cmi library, please consult our `online documentation `_. From b226de6a5db70d8ac7a254042623c24d1cace9bd Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Mon, 28 Jul 2025 12:29:09 -0400 Subject: [PATCH 2/6] chore: news --- news/readme-long-desc.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/readme-long-desc.rst diff --git a/news/readme-long-desc.rst b/news/readme-long-desc.rst new file mode 100644 index 0000000..d74e20d --- /dev/null +++ b/news/readme-long-desc.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add long description to README. + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +* From ef9b1dd981ba609572cb079739229c34b9e49b48 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 29 Jul 2025 10:46:43 -0400 Subject: [PATCH 3/6] chore: add citation reference to readme --- README.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.rst b/README.rst index f3d06ca..f9cc158 100644 --- a/README.rst +++ b/README.rst @@ -48,7 +48,7 @@ Citation If you use diffpy.cmi in a scientific publication, we would like you to cite this package as - diffpy.cmi Package, https://github.com/diffpy/diffpy.cmi + (1) Juhás, P.; Farrow, C. L.; Yang, X.; Knox, K. R.; Billinge, S. J. L. Complex Modeling: A Strategy and Software Program for Combining Multiple Information Sources to Solve Ill Posed Structure and Nanostructure Inverse Problems. Acta Crystallogr A Found Adv 2015, 71 (6), 562–568. https://doi.org/10.1107/S2053273315014473. Installation ------------ From 660a445c662237dc51ad2361dddacecfa196f694 Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 29 Jul 2025 10:47:50 -0400 Subject: [PATCH 4/6] style: remove (1) from infront of citation --- README.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.rst b/README.rst index f9cc158..ac88271 100644 --- a/README.rst +++ b/README.rst @@ -48,7 +48,7 @@ Citation If you use diffpy.cmi in a scientific publication, we would like you to cite this package as - (1) Juhás, P.; Farrow, C. L.; Yang, X.; Knox, K. R.; Billinge, S. J. L. Complex Modeling: A Strategy and Software Program for Combining Multiple Information Sources to Solve Ill Posed Structure and Nanostructure Inverse Problems. Acta Crystallogr A Found Adv 2015, 71 (6), 562–568. https://doi.org/10.1107/S2053273315014473. + Juhás, P.; Farrow, C. L.; Yang, X.; Knox, K. R.; Billinge, S. J. L. Complex Modeling: A Strategy and Software Program for Combining Multiple Information Sources to Solve Ill Posed Structure and Nanostructure Inverse Problems. Acta Crystallogr A Found Adv 2015, 71 (6), 562–568. https://doi.org/10.1107/S2053273315014473. Installation ------------ From 7822104d56c592e8cb4583764e868ce33e46216b Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 29 Jul 2025 12:19:50 -0400 Subject: [PATCH 5/6] style: update the long desc from the old version --- README.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.rst b/README.rst index ac88271..e40dbe4 100644 --- a/README.rst +++ b/README.rst @@ -37,9 +37,9 @@ Complex modeling infrastructure: a modulare framework for multi-modal modeling of scientific data. -The software provides functionality for storage and manipulation of structure data and calculation of structure-based quantities, such as PDF, SAS, bond valence sums, atom overlaps, bond lengths, and coordinations. Most importantly the DiffPy-CMI package contains a fitting framework for combining multiple experimental inputs in a single optimization problem. +DiffPy.CMI is designed as an extensible complex modeling infrastructure. Users and developers can readily integrate novel data types and constraints into custom workflows. While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where model parameters are refined to fit calculated quantities to data. -This is an early release of code that is under intense development, with support for installation on Unix, Linux, and Macintosh machines. The scope and documentation of the project will evolve rapidly, but we want to make the code available at the earliest possible date. Please make use of the software and provide feedback and suggestions for improvement, but please be patient and check back frequently for updates. +DiffPy-CMI is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. Users are encouraged to leverage the software for their modeling needs and to contribute feedback, use cases, and extensions through the project community. For more information about the diffpy.cmi library, please consult our `online documentation `_. From 867287e6a9a7c853e13da39a6d4e421ab5a76e8a Mon Sep 17 00:00:00 2001 From: Caden Myers Date: Tue, 29 Jul 2025 12:21:03 -0400 Subject: [PATCH 6/6] chore: fix typo --- README.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.rst b/README.rst index e40dbe4..4c07f76 100644 --- a/README.rst +++ b/README.rst @@ -39,7 +39,7 @@ Complex modeling infrastructure: a modulare framework for multi-modal modeling o DiffPy.CMI is designed as an extensible complex modeling infrastructure. Users and developers can readily integrate novel data types and constraints into custom workflows. While widely used for advanced analysis of structural data, the framework is general and can be applied to any problem where model parameters are refined to fit calculated quantities to data. -DiffPy-CMI is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. Users are encouraged to leverage the software for their modeling needs and to contribute feedback, use cases, and extensions through the project community. +DiffPy.CMI is a community-driven project that supports Unix, Linux, macOS, and Windows platforms. It is designed to be used in Python scripts enabling flexible scripting and automation for advanced and reproducible workflows. Users are encouraged to leverage the software for their modeling needs and to contribute feedback, use cases, and extensions through the project community. For more information about the diffpy.cmi library, please consult our `online documentation `_.