Switch from versioneer to hatchling (#379)

* Switch from versioneer to hatchling

* Format black

* Update environment.yml

* Delete pyiron.log

* Update pyproject.toml

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* Delete setup.py

---------

Co-authored-by: pyiron-runner <[email protected]>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

Author: 3 people

.ci_support/environment-old.yml

@@ -15,3 +15,5 @@ dependencies:
 - scipy =1.9.3
 - spglib =1.16.5
 - sqsgenerator =0.2
+- hatchling =1.27.0
+- hatch-vcs =0.4.0

.ci_support/environment.yml

@@ -19,3 +19,5 @@ dependencies:
 - scipy =1.15.2
 - spglib =2.6.0
 - sqsgenerator =0.3
+- hatchling =1.27.0
+- hatch-vcs =0.4.0

.ci_support/environment_mini.yml

@@ -5,4 +5,5 @@ dependencies:
 - coverage
 - numpy =1.26.4
 - scipy =1.15.2
-- setuptools
+- hatchling =1.27.0
+- hatch-vcs =0.4.0

.github/workflows/deploy.yml

@@ -32,7 +32,7 @@ jobs:
       run: |
         cp .ci_support/environment-old.yml environment.yml
         python .ci_support/release.py; cat pyproject.toml
-        pip install versioneer[toml]==0.29
-        python setup.py sdist bdist_wheel
+        git update-index --assume-unchanged pyproject.toml structuretoolkit/_version.py
+        hatchling build -t sdist -t wheel
     - name: Publish distribution 📦 to PyPI
       uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/pipeline.yml

@@ -57,9 +57,8 @@ jobs:
         environment-file: .ci_support/environment_mini.yml
     - name: Test
       shell: bash -l {0}
-      timeout-minutes: 30
+      timeout-minutes: 5
       run: |
-        pip install versioneer[toml]==0.29
         pip install . --no-deps --no-build-isolation
         python -m unittest discover tests
 
@@ -80,7 +79,7 @@ jobs:
     - name: Pip check
       shell: bash -l {0}
       run: |
-        pip install versioneer[toml]==0.29 tomlkit
+        pip install tomlkit
         python .ci_support/check.py
         cat pyproject.toml
         pip install . --no-deps --no-build-isolation
@@ -129,9 +128,8 @@ jobs:
         environment-file: .ci_support/environment.yml
     - name: Test
       shell: bash -l {0}
-      timeout-minutes: 30
+      timeout-minutes: 5
       run: |
-        pip install versioneer[toml]==0.29
         pip install . --no-deps --no-build-isolation
         coverage run
         coverage xml
@@ -157,9 +155,8 @@ jobs:
         environment-file: .ci_support/environment-old.yml
     - name: Test
       shell: bash -l {0}
-      timeout-minutes: 30
+      timeout-minutes: 5
       run: |
-        pip install versioneer[toml]==0.29
         pip install . --no-deps --no-build-isolation
         python -m unittest discover tests
 

pyproject.toml

@@ -1,6 +1,6 @@
 [build-system]
-requires = ["ase", "numpy", "setuptools", "scipy", "versioneer[toml]==0.29"]
-build-backend = "setuptools.build_meta"
+requires = ["ase", "numpy", "scipy", "hatchling==1.27.0", "hatch-vcs==0.5.0"]
+build-backend = "hatchling.build"
 
 [project]
 name = "structuretoolkit"
@@ -57,12 +57,6 @@ phonopy = [
 ]
 pyxtal = ["pyxtal==1.1.0"]
 
-[tool.setuptools.packages.find]
-include = ["structuretoolkit*"]
-
-[tool.setuptools.dynamic]
-version = {attr = "structuretoolkit.__version__"}
-
 [tool.ruff]
 exclude = [".ci_support", "tests", "setup.py", "_version.py"]
 
@@ -112,13 +106,23 @@ ignore = [
     "PLR0915",
 ]
 
-[tool.versioneer]
-VCS = "git"
-style = "pep440-pre"
-versionfile_source = "structuretoolkit/_version.py"
-parentdir_prefix = "structuretoolkit"
-tag_prefix = "structuretoolkit-"
+[tool.hatch.build.hooks.vcs]
+version-file = "structuretoolkit/_version.py"
+
+[tool.hatch.build.targets.sdist]
+include = [
+    "structuretoolkit"
+]
+
+[tool.hatch.build.targets.wheel]
+packages = [
+    "structuretoolkit"
+]
+
+[tool.hatch.version]
+source = "vcs"
+path = "structuretoolkit/_version.py"
 
 [tool.coverage.run]
 omit = ["structuretoolkit/_version.py", "tests/*"]
-command_line = "-m unittest discover tests"
+command_line = "-m unittest discover tests"

setup.py

@@ -1,4 +1,5 @@
 # Analyse
+import structuretoolkit._version
 from structuretoolkit.analyse import (
     find_mic,
     find_solids,
@@ -96,8 +97,6 @@
 # Visualize
 from structuretoolkit.visualize import plot3d
 
-from . import _version
-
 __all__ = [
     "find_mic",
     "find_solids",
@@ -156,4 +155,5 @@
     "select_index",
     "plot3d",
 ]
-__version__ = _version.get_versions()["version"]
+
+__version__ = structuretoolkit._version.__version__