Update naming for package on PyPI

Add workflow for publishing

.gitea/workflows/publish.yaml

@@ -0,0 +1,64 @@
+name: Release workflow
+run-name: Build wheels an upload to PyPI
+on: [push]
+#  release:
+#    types: [published]
+
+
+jobs:
+  single_test:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: [3.13.3]
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v2
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        python -m pip install .
+        pip install flake8 pytest
+        if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
+    - name: Lint with flake8
+      run: |
+        # stop the build if there are Python syntax errors or undefined names
+        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
+        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
+    - name: Test with pytest
+      run: |
+        python -m pytest -vv tests
+
+
+  build_wheel:
+    name: Build wheels for PyPI
+    needs: [single_test]
+    runs-on: ubuntu-latest
+    steps:
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        if [ -f release_requirements.txt ]; then pip install -r release_requirements.txt; fi
+    - name: Build Wheels
+      run: |
+        python -m build .
+        
+  pypi-publish:
+    name: Upload release to PyPI
+    needs: [build_wheel]
+    runs-on: ubuntu-latest
+    environment:
+      name: pypi
+      url: https://pypi.org/p/AMBER_ds4ms
+    permissions:
+      id-token: ${{secrets.PYPI_TOKEN}}  # IMPORTANT: this permission is mandatory for trusted publishing
+    steps:
+    # retrieve your distributions here
+
+    - name: Publish package distributions to PyPI
+      uses: pypa/gh-action-pypi-publish@release/v1
+

README.md

@@ -3,6 +3,14 @@ AMBER
 
 ## Quick Installation
 
+For the latest published version install through
+
+```
+python -m pip AMBER-ds4ms
+```
+
+For the latest nighly version
+
 ```
 python -m pip install git+https://gitea.psi.ch/lass_j/AMBER.git@main
 ```

pyproject.toml

@@ -7,7 +7,7 @@ packages = ["AMBER"]
 package-dir = {"" = "src"}
 
 [project]
-name = "AMBER"
+name = "AMBER-ds4ms"
 version = "0.0.2"
 dependencies = [
   "numpy>=2",
@@ -43,7 +43,6 @@ classifiers = [
   "Programming Language :: Python :: 3.11",
   "Programming Language :: Python :: 3.12",
   "Operating System :: OS Independent",
-  ""
 ]
 
 [project.urls]

release_requirements.txt

@@ -0,0 +1,5 @@
+build
+setuptools
+setuptools_scm
+wheel
+twine

source/index.rst

@@ -32,7 +32,7 @@ Installation can be done through PyPI using
 
 .. code-block::
 
-   python -m pip install AMBER
+   python -m pip install AMBER-ds4ms
 
 Alternatively, the newest version can be installed directly from the source repository through