Switch from versioneer to hatchling (#360)

* Switch from versioneer to hatchling

* Format black

* fixes

---------

Co-authored-by: pyiron-runner <[email protected]>

Author: jan-janssen

.ci_support/environment-docs.yml

@@ -9,5 +9,6 @@ dependencies:
 - executorlib
 - ase
 - scipy
-- setuptools
+- hatchling
+- hatch-vcs
 - python =3.12

.ci_support/environment-mpich.yml

@@ -9,3 +9,5 @@ dependencies:
 - executorlib =1.6.1
 - ase =3.25.0
 - scipy =1.16.0
+- hatchling
+- hatch-vcs

.ci_support/environment-old.yml

@@ -8,3 +8,5 @@ dependencies:
 - executorlib =1.2.0
 - ase =3.23.0
 - scipy =1.9.3
+- hatchling
+- hatch-vcs

.ci_support/environment-openmpi.yml

@@ -9,3 +9,5 @@ dependencies:
 - executorlib =1.6.1
 - ase =3.25.0
 - scipy =1.16.0
+- hatchling
+- hatch-vcs

.github/workflows/deploy.yml

@@ -27,14 +27,11 @@ jobs:
         miniforge-version: latest
         condarc-file: .condarc
         environment-file: .ci_support/environment-openmpi.yml
-    - name: Convert dependencies
+    - name: Build
       run: |
         cp .ci_support/environment-old.yml environment.yml
         python .ci_support/release.py; cat pyproject.toml
-    - name: Build
-      shell: bash -l {0}
-      run: |
-        pip install versioneer[toml]==0.29
-        python setup.py sdist bdist_wheel
+        git update-index --assume-unchanged pyproject.toml pylammpsmpi/_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

@@ -58,7 +58,6 @@ jobs:
       shell: bash -l {0}
       timeout-minutes: 5
       run: |
-        pip install versioneer[toml]==0.29
         pip install . --no-deps --no-build-isolation
         coverage run
         coverage xml
@@ -83,7 +82,7 @@ jobs:
     - name: Setup
       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
@@ -109,7 +108,6 @@ jobs:
       shell: bash -l {0}
       timeout-minutes: 5
       run: |
-        pip install versioneer[toml]==0.29
         pip install . --no-deps --no-build-isolation
         python -m unittest discover tests
 
@@ -133,7 +131,6 @@ jobs:
       shell: bash -l {0}
       timeout-minutes: 5
       run: |
-        pip install versioneer[toml]==0.29
         pip install . --no-deps --no-build-isolation
         python -m unittest discover tests
 
@@ -154,7 +151,6 @@ jobs:
       shell: bash -l {0}
       timeout-minutes: 5
       run: |
-        pip install versioneer[toml]==0.29
         pip install . --no-deps --no-build-isolation
         python -m unittest discover tests
 

binder/environment.yml

@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - openmpi
+- hatchling
+- hatch-vcs
 - numpy =2.3.1
 - lammps =2024.08.29=*_mpi_openmpi_*
 - mpi4py =4.1.0

pylammpsmpi/__init__.py

@@ -1,11 +1,10 @@
+import pylammpsmpi._version
 from pylammpsmpi.wrapper.base import LammpsBase
 from pylammpsmpi.wrapper.concurrent import LammpsConcurrent
 from pylammpsmpi.wrapper.extended import LammpsLibrary
 
-from ._version import get_versions
-
 __all__ = ["LammpsLibrary", "LammpsConcurrent", "LammpsBase"]
-__version__ = get_versions()["version"]
+__version__ = pylammpsmpi._version.__version__
 
 
 try: