From 2c2f2fd4a41caf6b95619dd2587928d92edf5eb0 Mon Sep 17 00:00:00 2001
From: "Jose M. Pizarro" <112697669+JosePizarro3@users.noreply.github.com>
Date: Tue, 25 Jun 2024 15:42:08 +0200
Subject: [PATCH] Version tag (#90)

* Added version from pyproject

* Improved README

* Deleted setup.py
---
 .gitignore                        |  1 +
 README.md                         | 28 +++++++---------------------
 pyproject.toml                    |  3 +++
 setup.py                          |  4 ----
 src/nomad_simulations/__init__.py |  4 ++++
 5 files changed, 15 insertions(+), 25 deletions(-)
 delete mode 100644 setup.py

diff --git a/.gitignore b/.gitignore
index 65d09cd0..5274b0ab 100644
--- a/.gitignore
+++ b/.gitignore
@@ -25,6 +25,7 @@ share/python-wheels/
 .installed.cfg
 *.egg
 MANIFEST
+_version.py
 
 # PyInstaller
 #  Usually these files are written by a python script from a template
diff --git a/README.md b/README.md
index 747692cd..ad168a49 100644
--- a/README.md
+++ b/README.md
@@ -14,9 +14,14 @@ This is a plugin for [NOMAD](https://nomad-lab.eu) which contains the base secti
 
 ## Getting started
 
-### Install the dependencies
+`nomad-simulations` can be installed as a PyPI package using `pip`. We require features from the `nomad-lab` package which are not publicly available in PyPI, so an extra flag `--index-url` needs to be specified when pip installing this package:
+```sh
+pip install nomad-simulations --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple
+```
 
-Clone the project and in the workspace folder, create a virtual environment (note this project uses Python 3.9):
+## Development
+
+If you want to develop locally this package, clone the project and in the workspace folder, create a virtual environment (note this project uses Python 3.9):
 
 ```sh
 git clone https://github.com/nomad-coe/nomad-simulations.git
@@ -119,25 +124,6 @@ where `${workspaceFolder}` refers to the NOMAD root.
 
 The settings configuration file `.vscode/settings.json` performs automatically applies the linting upon saving the file progress.
 
-### Build the python package
-
-The `pyproject.toml` file contains everything that is necessary to turn the project
-into a pip installable python package. Run the python build tool to create a package distribution:
-
-```
-uv pip install build
-python -m build --sdist
-```
-
-You can install the package with pip:
-
-```
-uv pip install dist/nomad-simulations-0.1.0
-```
-
-Read more about python packages, `pyproject.toml`, and how to upload packages to PyPI
-on the [PyPI documentation](https://packaging.python.org/en/latest/tutorials/packaging-projects/).
-
 ### Documentation on Github pages
 
 To deploy documentation on Github pages, make sure to [enable GitHub pages via the repo settings](https://docs.github.com/en/pages/getting-started-with-github-pages/configuring-a-publishing-source-for-your-github-pages-site#publishing-from-a-branch).
diff --git a/pyproject.toml b/pyproject.toml
index 5c644e84..597f608e 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -128,6 +128,9 @@ package-dir = { "" = "src" }
 [tool.setuptools.packages.find]
 where = ["src"]
 
+[tool.setuptools_scm]
+write_to = "src/nomad_simulations/_version.py"
+
 [project.entry-points.'nomad.plugin']
 
 nomad_simulations_plugin = "nomad_simulations.schema_packages:nomad_simulations_plugin"
diff --git a/setup.py b/setup.py
deleted file mode 100644
index 6b40b52b..00000000
--- a/setup.py
+++ /dev/null
@@ -1,4 +0,0 @@
-from setuptools import setup
-
-if __name__ == '__main__':
-    setup()
diff --git a/src/nomad_simulations/__init__.py b/src/nomad_simulations/__init__.py
index e69de29b..ce2e284e 100644
--- a/src/nomad_simulations/__init__.py
+++ b/src/nomad_simulations/__init__.py
@@ -0,0 +1,4 @@
+try:
+    from ._version import version as __version__
+except ImportError:
+    __version__ = ''