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Use hatchling rather than versioneer #239

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Merged
jan-janssen merged 4 commits into from
Aug 9, 2025
Merged

Use hatchling rather than versioneer #239

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8009ac5
Use hatchling rather than versioneer
jan-janssen Aug 9, 2025
bfba963
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Aug 9, 2025
0e24f47
fix environments
jan-janssen Aug 9, 2025
8cce0ec
Merge commit 'bfba963353796090f4ea7b15e92e189bf908bf99' into hatchling
jan-janssen Aug 9, 2025
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2 changes: 2 additions & 0 deletions .ci_support/environment-old.yml
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Original file line number Diff line number Diff line change
@@ -1,6 +1,8 @@
channels:
- conda-forge
dependencies:
- hatchling
- hatch-vcs
- ase =3.22.1
- h5py =3.9.0
- numpy =1.26.0
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3 changes: 2 additions & 1 deletion .ci_support/environment.yml
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@@ -1,9 +1,10 @@
channels:
- conda-forge
dependencies:
- hatchling
- hatch-vcs
- ase =3.25.0
- h5py =3.14.0
- numpy =2.3.1
- pandas =2.3.1
- scipy =1.16.0
- setuptools
4 changes: 2 additions & 2 deletions .github/workflows/deploy.yml
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Expand Up @@ -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 pyiron_lammps/_version.py
hatchling build -t sdist -t wheel
Comment on lines +35 to +36
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@coderabbitai coderabbitai bot Aug 9, 2025

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🛠️ Refactor suggestion

⚠️ Potential issue

Fragile Git index hack; prefer proper VCS-versioning setup.

git update-index --assume-unchanged is a local hack that doesn’t affect sdist contents and can hide real changes. Also, hatchling build is likely not the intended CLI; typically use hatch build or python -m build.

Proposed changes in this step:

-        git update-index --assume-unchanged pyproject.toml pyiron_lammps/_version.py
-        hatchling build -t sdist -t wheel
+        # Ensure a clean state; no index hacks needed
+        # Build using the front-end or hatch CLI
+        python -m pip install --upgrade build
+        python -m build --sdist --wheel

If you prefer Hatch:

  • Add hatch to the environment and run hatch build.
📝 Committable suggestion

‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation. Thoroughly test & benchmark the code to ensure it meets the requirements.

Suggested change
git update-index --assume-unchanged pyproject.toml pyiron_lammps/_version.py
hatchling build -t sdist -t wheel
# Ensure a clean state; no index hacks needed
# Build using the front-end or hatch CLI
python -m pip install --upgrade build
python -m build --sdist --wheel
🤖 Prompt for AI Agents 
In .github/workflows/deploy.yml at lines 35-36, remove the fragile git index
hack using 'git update-index --assume-unchanged' as it does not affect sdist
contents and can hide changes. Replace the 'hatchling build -t sdist -t wheel'
command with 'hatch build' after ensuring 'hatch' is installed in the
environment. This aligns with proper VCS-versioning and standard build
practices.

- name: Publish distribution 📦 to PyPI
uses: pypa/gh-action-pypi-publish@release/v1
7 changes: 1 addition & 6 deletions .github/workflows/pipeline.yml
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Expand Up @@ -62,7 +62,6 @@ jobs:
shell: bash -l {0}
timeout-minutes: 30
run: |
pip install versioneer[toml]==0.29
pip install . --no-deps --no-build-isolation
coverage run
coverage xml
Expand All @@ -89,7 +88,6 @@ jobs:
shell: bash -l {0}
timeout-minutes: 30
run: |
pip install versioneer[toml]==0.29
pip install . --no-deps --no-build-isolation
python -m unittest discover tests

Expand All @@ -112,7 +110,6 @@ jobs:
- name: Test
shell: bash -l {0}
run: |
pip install versioneer[toml]==0.29
pip install . --no-deps --no-build-isolation
cd notebooks
../.ci_support/build_notebooks.sh
Expand All @@ -135,7 +132,7 @@ 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
Expand Down Expand Up @@ -179,7 +176,6 @@ jobs:
shell: bash -l {0}
timeout-minutes: 30
run: |
pip install versioneer[toml]==0.29
pip install . --no-deps --no-build-isolation
python -m unittest discover tests

Expand All @@ -201,7 +197,6 @@ jobs:
shell: bash -l {0}
timeout-minutes: 30
run: |
pip install versioneer[toml]==0.29
pip install . --no-deps --no-build-isolation
python -m unittest discover tests

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3 changes: 3 additions & 0 deletions .idea/.gitignore
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6 changes: 6 additions & 0 deletions .idea/inspectionProfiles/profiles_settings.xml
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71 changes: 71 additions & 0 deletions .idea/misc.xml
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8 changes: 8 additions & 0 deletions .idea/modules.xml
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12 changes: 12 additions & 0 deletions .idea/pyiron_lammps.iml
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6 changes: 6 additions & 0 deletions .idea/vcs.xml
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2 changes: 2 additions & 0 deletions binder/environment.yml
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Expand Up @@ -7,3 +7,5 @@ dependencies:
- pandas =2.3.1
- scipy =1.16.0
- lammps =2024.08.29=*_mpi_openmpi_*
- hatchling =1.27.0
- hatch-vcs =0.4.0
5 changes: 2 additions & 3 deletions pyiron_lammps/__init__.py
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@@ -1,8 +1,7 @@
import pyiron_lammps._version
from pyiron_lammps.output import parse_lammps_output as parse_lammps_output_files
from pyiron_lammps.structure import write_lammps_datafile as write_lammps_structure

from . import _version

DUMP_COMMANDS = [
"dump 1 all custom 100 dump.out id type xsu ysu zsu fx fy fz vx vy vz\n",
'dump_modify 1 sort id format line "%d %d %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g %20.15g"\n',
Expand All @@ -14,7 +13,7 @@
"thermo 100\n",
]

__version__ = _version.get_versions()["version"]
__version__ = pyiron_lammps._version.__version__
__all__ = [
"parse_lammps_output_files",
"write_lammps_structure",
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