Switch from versioneer to hatchling (#63)

jan-janssen · pre-commit-ci[bot] · web-flow · commit e3d77380393d · 2025-09-20T11:32:21.000+02:00
* Switch from versioneer to hatchling * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * update h5io_browser lower limit --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
diff --git a/.ci_support/environment-mini.yml b/.ci_support/environment-mini.yml
@@ -2,6 +2,7 @@ channels:
 - conda-forge
 dependencies:
 - h5io_browser =0.1.9
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - numpy =2.2.4
 - pint =0.24.4
-- setuptools
diff --git a/.ci_support/environment-old.yml b/.ci_support/environment-old.yml
@@ -0,0 +1,8 @@
+channels:
+- conda-forge
+dependencies:
+- h5io_browser =0.1.2
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
+- numpy =1.23.5
+- pint =0.18
diff --git a/.ci_support/environment-pyiron-atomistics-0-6-20.yml b/.ci_support/environment-pyiron-atomistics-0-6-20.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.6.20
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-6-21.yml b/.ci_support/environment-pyiron-atomistics-0-6-21.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.6.21
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-6-22.yml b/.ci_support/environment-pyiron-atomistics-0-6-22.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.6.22
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-6-23.yml b/.ci_support/environment-pyiron-atomistics-0-6-23.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.6.23
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-6-24.yml b/.ci_support/environment-pyiron-atomistics-0-6-24.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.6.24
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-6-25.yml b/.ci_support/environment-pyiron-atomistics-0-6-25.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.6.25
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-0.yml b/.ci_support/environment-pyiron-atomistics-0-7-0.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.0
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-1.yml b/.ci_support/environment-pyiron-atomistics-0-7-1.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.1
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-10.yml b/.ci_support/environment-pyiron-atomistics-0-7-10.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.10
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-11.yml b/.ci_support/environment-pyiron-atomistics-0-7-11.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.11
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-12.yml b/.ci_support/environment-pyiron-atomistics-0-7-12.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.12
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-13.yml b/.ci_support/environment-pyiron-atomistics-0-7-13.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.13
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-14.yml b/.ci_support/environment-pyiron-atomistics-0-7-14.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.14
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-15.yml b/.ci_support/environment-pyiron-atomistics-0-7-15.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.15
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-16.yml b/.ci_support/environment-pyiron-atomistics-0-7-16.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.16
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-17.yml b/.ci_support/environment-pyiron-atomistics-0-7-17.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.17
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-18.yml b/.ci_support/environment-pyiron-atomistics-0-7-18.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.18
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-2.yml b/.ci_support/environment-pyiron-atomistics-0-7-2.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.2
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-3.yml b/.ci_support/environment-pyiron-atomistics-0-7-3.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.3
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-4.yml b/.ci_support/environment-pyiron-atomistics-0-7-4.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.4
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-5.yml b/.ci_support/environment-pyiron-atomistics-0-7-5.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.5
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-6.yml b/.ci_support/environment-pyiron-atomistics-0-7-6.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.6
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-7.yml b/.ci_support/environment-pyiron-atomistics-0-7-7.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.7
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-8.yml b/.ci_support/environment-pyiron-atomistics-0-7-8.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.8
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/environment-pyiron-atomistics-0-7-9.yml b/.ci_support/environment-pyiron-atomistics-0-7-9.yml
@@ -2,6 +2,8 @@ channels:
 - conda-forge
 dependencies:
 - coverage
+- hatchling =1.27.0
+- hatch-vcs =0.5.0
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.9
 - lammps =2024.02.07=*_openmpi_*
diff --git a/.ci_support/release.py b/.ci_support/release.py
@@ -0,0 +1,70 @@
+def get_setup_version_and_pattern(setup_content):
+    depend_lst, version_lst = [], []
+    for l in setup_content:
+        if "==" in l:
+            lst = (
+                l.split("[")[-1]
+                .split("]")[0]
+                .replace(" ", "")
+                .replace('"', "")
+                .replace("'", "")
+                .split(",")
+            )
+            for dep in lst:
+                if dep != "\n":
+                    version_lst.append(dep.split("==")[1])
+                    depend_lst.append(dep.split("==")[0])
+
+    version_high_dict = {d: v for d, v in zip(depend_lst, version_lst)}
+    return version_high_dict
+
+
+def get_env_version(env_content):
+    read_flag = False
+    depend_lst, version_lst = [], []
+    for l in env_content:
+        if "dependencies:" in l:
+            read_flag = True
+        elif read_flag:
+            lst = l.replace("-", "").replace(" ", "").replace("\n", "").split("=")
+            if len(lst) == 2:
+                depend_lst.append(lst[0])
+                version_lst.append(lst[1])
+    return {d: v for d, v in zip(depend_lst, version_lst)}
+
+
+def update_dependencies(setup_content, version_low_dict, version_high_dict):
+    version_combo_dict = {}
+    for dep, ver in version_high_dict.items():
+        if dep in version_low_dict.keys() and version_low_dict[dep] != ver:
+            version_combo_dict[dep] = dep + ">=" + version_low_dict[dep] + ",<=" + ver
+        else:
+            version_combo_dict[dep] = dep + "==" + ver
+
+    setup_content_new = ""
+    pattern_dict = {d: d + "==" + v for d, v in version_high_dict.items()}
+    for l in setup_content:
+        for k, v in pattern_dict.items():
+            if v in l:
+                l = l.replace(v, version_combo_dict[k])
+        setup_content_new += l
+    return setup_content_new
+
+
+if __name__ == "__main__":
+    with open("pyproject.toml", "r") as f:
+        setup_content = f.readlines()
+
+    with open("environment.yml", "r") as f:
+        env_content = f.readlines()
+
+    setup_content_new = update_dependencies(
+        setup_content=setup_content[2:],
+        version_low_dict=get_env_version(env_content=env_content),
+        version_high_dict=get_setup_version_and_pattern(
+            setup_content=setup_content[2:]
+        ),
+    )
+
+    with open("pyproject.toml", "w") as f:
+        f.writelines("".join(setup_content[:2]) + setup_content_new)
diff --git a/.gitattributes b/.gitattributes
diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml
@@ -23,13 +23,15 @@ jobs:
       run: echo -e "channels:\n  - conda-forge\n" > .condarc
     - uses: conda-incubator/setup-miniconda@v3
       with:
-        python-version: "3.12"
+        python-version: "3.13"
         miniforge-version: latest
         condarc-file: .condarc
     - name: Build
       shell: bash -l {0}
       run: |
-        pip install setuptools versioneer[toml]==0.29
-        python setup.py sdist bdist_wheel
+        cp .ci_support/environment-old.yml environment.yml
+        python .ci_support/release.py; cat pyproject.toml
+        git update-index --assume-unchanged pyproject.toml pyiron_base/_version.py
+        hatchling build -t sdist -t wheel
     - name: Publish distribution 📦 to PyPI
       uses: pypa/gh-action-pypi-publish@release/v1
diff --git a/.github/workflows/pipeline.yml b/.github/workflows/pipeline.yml
@@ -60,7 +60,28 @@ 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
+
+  old:
+    needs: [black]
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v4
+    - name: Conda config
+      shell: bash -l {0}
+      run: echo -e "channels:\n  - conda-forge\n" > .condarc
+    - name: Setup Mambaforge
+      uses: conda-incubator/setup-miniconda@v3
+      with:
+        python-version: "3.10"
+        miniforge-version: latest
+        condarc-file: .condarc
+        environment-file: .ci_support/environment-old.yml
+    - name: Test
+      shell: bash -l {0}
+      timeout-minutes: 5
+      run: |
         pip install . --no-deps --no-build-isolation
         python -m unittest discover tests
 
@@ -111,7 +132,6 @@ 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 report
@@ -123,7 +143,7 @@ jobs:
         token: ${{ secrets.CODECOV_TOKEN }}
 
   autobot:
-    needs: [minimal, pyiron_atomistics_tests]
+    needs: [minimal, old, pyiron_atomistics_tests]
     permissions:
       contents: write
       pull-requests: write
diff --git a/pyiron_dataclasses/__init__.py b/pyiron_dataclasses/__init__.py
@@ -1,3 +1,3 @@
-from ._version import get_versions
+import pyiron_dataclasses._version
 
-__version__ = get_versions()["version"]
+__version__ = pyiron_dataclasses._version.__version__
diff --git a/pyiron_dataclasses/_version.py b/pyiron_dataclasses/_version.py
diff --git a/pyproject.toml b/pyproject.toml
diff --git a/setup.py b/setup.py
