add project.urls (#403)

* add `project.urls`

* use hatc

* update CI

* update license info

* fix `checkpoints.py` being ignored

* add `.python-version`

Author: PythonFZ

.github/workflows/pytest.yaml

@@ -12,15 +12,8 @@ jobs:
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v3
-    
     - name: Install uv
       uses: astral-sh/setup-uv@v5
-    
-    - name: "Set up Python"
-      uses: actions/setup-python@v5
-      with:
-        python-version-file: "pyproject.toml"
-
     - name: Install the project
       run: uv sync --all-extras --no-extra cuda --dev
 

.gitignore

@@ -91,9 +91,6 @@ target/
 profile_default/
 ipython_config.py
 
-# pyenv
-.python-version
-
 # pipenv
 #   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
 #   However, in case of collaboration, if having platform-specific dependencies or dependencies
@@ -155,6 +152,9 @@ config.yaml
 parameters.yaml
 md_config.yaml
 
+# Unignore checkpoints.py
+!checkpoints.py
+
 # data
 *.extxyz
 *.traj

.python-version

@@ -0,0 +1 @@
+3.11

pyproject.toml

@@ -8,6 +8,7 @@ authors = [
     { name = "Moritz René Schäfer", email = "[email protected]" },
     { name = "Nico Segreto", email = "[email protected]" },
 ]
+license = "Apache-2.0"
 
 requires-python = ">=3.10"
 dependencies = [
@@ -29,9 +30,6 @@ dependencies = [
     "znh5md>=0.4.2",
 ]
 
-
-
-
 [project.optional-dependencies]
 cuda = ["jax[cuda]"]
 mlflow = [
@@ -65,24 +63,18 @@ lint = [
     "ruff>=0.9.1",
 ]
 
-
-
 [project.scripts]
 apax = 'apax.cli.apax_app:app'
 
+[project.urls]
+Repository = "https://github.com/apax-hub/apax"
+Releases = "https://github.com/apax-hub/apax/releases"
+Discord = "https://discord.gg/7ncfwhsnm4"
+Documentation = "https://apax.readthedocs.io/"
 
 [build-system]
-requires = ["setuptools"]
-build-backend = "setuptools.build_meta"
-
-[tool.setuptools]
-license-files = []
-
-# [build-system]
-# requires = ["hatchling==1.26.3"]
-# build-backend = "hatchling.build"
-
-
+requires = ["hatchling"]
+build-backend = "hatchling.build"
 
 [tool.ruff]
 line-length = 90