Release PyPI Package (#37)

* Updated pyproject.toml

* Deleted Old XRayDiffraction YAML Schema

* Updated README.md

* Added GitHub Actions Workflow

.github/workflows/python-publish.yml

@@ -0,0 +1,39 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+permissions:
+  contents: read
+
+jobs:
+  deploy:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v3
+    - name: Set up Python
+      uses: actions/setup-python@v3
+      with:
+        python-version: '3.x'
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install build
+    - name: Build package
+      run: python -m build
+    - name: Publish package
+      uses: pypa/gh-action-pypi-publish@27b31702a0e7fc50959f5ad993c78deac1bdfc29
+      with:
+        user: __token__
+        password: ${{ secrets.PYPI_API_TOKEN }}

README.md

@@ -1,49 +1,40 @@
-# nomad-measurements
-A NOMAD plugin containing base sections for measurements. 
+![](https://github.com/FAIRmat-NFDI/nomad-measurements/actions/workflows/publish.yml/badge.svg)
+![](https://img.shields.io/pypi/pyversions/nomad-measurements)
+![](https://img.shields.io/pypi/l/nomad-measurements)
+![](https://img.shields.io/pypi/v/nomad-measurements)
 
-## Getting started
-This code is currently under development and can be installed by cloning the repository:
-```sh
-git clone [email protected]:FAIRmat-NFDI/nomad-measurements.git
-cd nomad-measurements
-```
+# NOMAD's Measurements Plugin
+This is a plugin for [NOMAD](https://nomad-lab.eu) which contains base sections for
+material processing.
 
-And installing the package in editable mode:
+## Getting started
+`nomad-measurements` can be installed from PyPI using `pip`:
 ```sh
-pip install -e . --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple
-```
-
-**Note!**
-Until we have an official pypi NOMAD release with the plugins functionality. Make
-sure to include NOMAD's internal package registry (via `--index-url`).
-
-
-This plugin is work in progress and an initial test. At the moment is only supporting `.xrdml` files.
-
-There are conflicting dependencies with the current NOMAD `develop` branch.
-To test it in dev mode, you need to do the following in your NOMAD installation:
-
-```python
-pip install xrayutilities
-pip install numpy==1.24.3
-pip install numba --upgrade
+pip install nomad-measurements
 ```
-You might get some complains saying that `scipy` needs to be upgraded too, but this should get the plugin working.
-
+### Setting up your OASIS
 Read the [NOMAD plugin documentation](https://nomad-lab.eu/prod/v1/staging/docs/plugins/plugins.html#add-a-plugin-to-your-nomad) for all details on how to deploy the plugin on your NOMAD instance. 
 
-You need to modify the ```nomad.yaml``` configuration file of your NOMAD instance. Add the following lines: . 
+You need to modify the ```nomad.yaml``` configuration file of your NOMAD instance.
+To include, for example, the XRD plugin you need to add the following lines: . 
 
 ```yaml
-keycloak:
-  realm_name: fairdi_nomad_test
 plugins:
-  # We only include our schema here. Without the explicit include, all plugins will be
-  # loaded. Many build in plugins require more dependencies. Install nomad-lab[parsing]
-  # to make all default plugins work.
   include: 
-  - 'schemas/nomad_measurements/xrd'
+  - 'parsers/nomad_measurements/xrd'
   options:
-    schemas/nomad_measurements/xrd:
+    parsers/nomad_measurements/xrd:
       python_package: nomad_measurements.xrd
- ```
+ ```
+
+### Development
+This code is currently under development and for installing and contributing you should clone the repository:
+```sh
+git clone [email protected]:FAIRmat-NFDI/nomad-measurements.git
+cd nomad-measurements
+```
+
+And install the package in editable mode:
+```sh
+pip install -e .
+```

pyproject.toml

@@ -1,23 +1,44 @@
 [build-system]
-requires = [ "setuptools>=61.0.0",]
+requires = [
+    "setuptools>=61.0.0",
+    "setuptools-scm>=8.0",
+]
 build-backend = "setuptools.build_meta"
 
 [project]
-name = "nomad_measurements"
-version = "0.0.1"
-description = "A plugin for NOMAD"
+name = "nomad-measurements"
+dynamic = ["version"]
+description = "A plugin for NOMAD containing base sections for material processing."
 readme = "README.md"
+authors = [
+    { name = "Hampus Näsström", email = '[email protected]' },
+    { name = "Andrea Albino", email = '[email protected]' },
+    { name = "Sebastian Brückner", email = '[email protected]' },
+    { name = "Sarthak Kapoor", email = '[email protected]' },
+]
 requires-python = ">=3.9"
-classifiers = [ "Programming Language :: Python :: 3", "Programming Language :: Python :: 3 :: Only", "Programming Language :: Python :: 3.9",]
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3 :: Only",
+    "Programming Language :: Python :: 3.9",
+    "License :: OSI Approved :: Apache Software License",
+]
 dependencies = [
     "nomad-lab>=1.2.1.dev,<1.2.2",
     "pytest",
     "structlog==22.3.0",
-    "xrayutilities>=1.7.4",
 ]
 
 [project.license]
 file = "LICENSE"
 
+[project.urls]
+"Homepage" = "https://github.com/FAIRmat-NFDI/nomad-measurements"
+"Bug Tracker" = "https://github.com/FAIRmat-NFDI/nomad-measurements/issues"
+
 [tool.setuptools.packages.find]
-where = [ "src",]
+where = [
+    "src",
+]
+
+[tool.setuptools_scm]