Version tag (#90)

* Added version from pyproject * Improved README * Deleted setup.py
nomad-coe · Jun 25, 2024 · 2c2f2fd · 2c2f2fd · github-actions · Jun 25, 2024
1 parent dbdca1f
commit 2c2f2fd
Show file tree

Hide file tree

Showing 5 changed files with 15 additions and 25 deletions.
diff --git 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
@@ -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
@@ -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
diff --git 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__ = ''
File	Stmts	Miss	Cover	Missing
src/nomad_simulations
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_simulations/schema_packages
__init__.py	14	2	86%	53–55
atoms_state.py	190	21	89%	32–34, 220–223, 247, 302–303, 371–372, 374, 556, 568–569, 630–634, 649–653, 660
general.py	75	7	91%	30–31, 99, 163, 273–274, 284
model_method.py	260	77	70%	29–31, 158–161, 164–171, 262–263, 283, 304–323, 339–365, 368–385, 737, 748, 790–797, 843, 862, 942, 1001, 1074, 1186
model_system.py	261	22	92%	45–47, 514–517, 565–572, 746–747, 969–973, 979–980, 988–989, 994, 1017
numerical_settings.py	263	65	75%	32–34, 166, 236, 238–239, 242–245, 249–250, 257–260, 269–272, 276–279, 281–284, 289–292, 298–301, 472–499, 574, 609–612, 636, 639, 684, 686–689, 693, 697, 744, 748–769, 824–825, 892, 901–903, 906
outputs.py	91	8	91%	26–27, 204–207, 247–250, 275, 277
physical_property.py	94	4	96%	38–40, 219
variables.py	64	11	83%	27–29, 115, 138, 158–159, 162, 184, 207, 227
src/nomad_simulations/schema_packages/properties
band_gap.py	51	5	90%	27–29, 154–155
band_structure.py	111	22	80%	28–30, 250–283, 296, 303, 339–340, 343
energies.py	26	5	81%	26–28, 58, 86
fermi_surface.py	17	4	76%	26–28, 59
hopping_matrix.py	29	5	83%	26–28, 76, 111
permittivity.py	48	8	83%	26–28, 116–124
spectral_profile.py	256	124	52%	28–30, 76–79, 114–117, 218–319, 375–387, 412–415, 435, 440–443, 485–521, 545, 592–595, 611–612, 617–623
src/nomad_simulations/schema_packages/utils
utils.py	66	11	83%	75–84, 93–94, 99, 102
TOTAL	1939	405	79%