Merge branch 'release/2.0.0' into main

Author: CPrescher

.coveragerc

@@ -1,4 +1,3 @@
 [run]
 omit =
-    glassure/tests/*
-    glassure/core/_version.py
+    glassure/tests/*

.github/workflows/CD.yml

@@ -51,7 +51,7 @@ jobs:
     permissions:
       id-token: write
     steps:
-      - uses: actions/download-artifact@v3
+      - uses: actions/download-artifact@v4.1.7
         with:
           name: wheels
           path: dist

.github/workflows/CI.yml

@@ -6,16 +6,10 @@ jobs:
   unit-tests:
     runs-on: ubuntu-latest
 
-    #----------------------------------------------
-    #        set up QT environment variables
-    #----------------------------------------------
-    env:
-      QT_QPA_PLATFORM: offscreen
-
     strategy:
       fail-fast: false
       matrix:
-        python-version: [ "3.9", "3.10", "3.11" ]
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
 
     steps:
       #----------------------------------------------
@@ -24,27 +18,14 @@ jobs:
       - name: Check out repository
         uses: actions/checkout@v3
 
-      - name: Install poetry
-        run: pip install poetry
-
       - name: Set up Python
         uses: actions/setup-python@v4
         with:
           python-version: ${{ matrix.python-version }}
-          cache: 'poetry'
-
-      #----------------------------------------------
-      #  -----  install apt dependencies  -----
-      #----------------------------------------------
-      - name: Install Apt Dependencies
-        run: |
-          sudo apt-get update
-          sudo apt-get install libxkbcommon-x11-0 libxkbcommon-x11-dev libxcb-xinerama0  \
-          libxkbcommon-dev libfontconfig1-dev libfreetype6-dev libx11-dev libx11-xcb-dev libxext-dev libxfixes-dev \
-          libxi-dev libxrender-dev libxcb1-dev libxcb-glx0-dev libxcb-keysyms1-dev libxcb-image0-dev \
-          libxcb-shm0-dev libxcb-icccm4-dev libxcb-sync0-dev libxcb-xfixes0-dev libxcb-shape0-dev \
-          libxcb-randr0-dev libxcb-render-util0-dev libegl1
-
+          cache: "pip"
+      
+      - name: Install Poetry
+        run: curl -sSL https://install.python-poetry.org | python3 -
 
       #----------------------------------------------
       #            install dependencies

.gitignore

@@ -56,4 +56,4 @@ docs/_build/
 target/
 
 ##My stuff
-*.png
+*.png

README.md

@@ -3,11 +3,20 @@
 
 # Glassure
 
-
-An API and GUI program for data analysis of total x-ray diffraction data.
+A Python API for data analysis of total x-ray diffraction data.
 It performs background subtraction, Fourier transform and optimization of
 experimental data.
 
+**Warning**, the upgrade from version 1.4.5 to 2.0.0 has removed the GUI - which came with glassure. A new WebGUI based on the version 2 API is available under [glassure.vercel.app](https://glassure.vercel.app).
+
+## Documentation
+
+The documentation can be found [here](https://glassure.readthedocs.io/en/latest/).
+
+## Changelog
+
+The changelog can be found [here](https://glassure.readthedocs.io/en/latest/changelog.html).
+
 ## Maintainer
 
 Clemens Prescher ([email protected])

changelog.md

@@ -1,3 +1,12 @@
+## 2.0.0 (2025/07/09)
+
+### New features
+- complete rework of the codebase
+- removed the GUI from the glassure package
+- removed the Ashcroft-Langreth structure factor calculation method - which was not implemented correctly before
+- added configurations which contain all the information for a single data analysis
+- added more in depth API documentation
+
 ## 1.4.5 (2023/06/20)
 
 ### Bugfixes

docs/api.ipynb

@@ -1,7 +1,7 @@
-glassure.core.calc module
+glassure.calc module
 =========================
 
-.. automodule:: glassure.core.calc
+.. automodule:: glassure.calc
    :members:
    :undoc-members:
    :show-inheritance:

docs/apidoc/glassure.core.calc.rst renamed to docs/apidoc/glassure.calc.rst

@@ -0,0 +1,14 @@
+glassure.configuration module
+=============================
+
+This module contains all configurations classes necessary for the glassure package.
+The main entrypoints are the :class:`glassure.configuration.CalculationConfig` and :class: `glassure.configuration.DataModel` 
+pydantic models containing all necessary information for the analysis. These two configurations can then be used analysis
+parameters for the :meth:`glassure.calc.calculate_pdf` calculate to perform the analysis. The output of the calculation
+will be a :class:`glassure.configuration.Result` object containing the results of the analysis.
+The models are then further split into submodels for better readability and maintainability.
+
+.. automodule:: glassure.configuration
+   :members:
+   :undoc-members:
+   :show-inheritance: