This issue comes from a Codex global repository scan.
Problem
Some examples are not reproducible from a fresh checkout.
example/dftio_demo.ipynb executes Field.from_cube("xxx.cube"), but no xxx.cube fixture exists in the repository:
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"f = Field.from_cube(\"xxx.cube\")" |
The SIESTA notebooks contain private absolute paths and stale imports, so they fail outside the author's machine:
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"struct = sisl.get_sile(\"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/siesta/siesta_out/RUN.fdf\").read_geometry()\n", |
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"from ...data import _keys\n", |
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"from dptb.data import build_dataset\n", |
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"\n", |
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"dataset = build_dataset(\n", |
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" root=\"/personal/DeepTB/dptb_Zjj/DFTIO/dftio/test/data/test_siesta2\",\n", |
The README also shows an uncommented pip install dftio command under a “coming soon” heading, which fails while the package is not published to PyPI:
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### Using pip (from PyPI - coming soon) |
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```bash |
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pip install dftio |
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``` |
Suggested fix
Add a small cube fixture or make that notebook cell non-executed, replace private paths/stale imports in SIESTA notebooks with repo-relative examples, and remove or comment out the PyPI install command until publication.
This issue comes from a Codex global repository scan.
Problem
Some examples are not reproducible from a fresh checkout.
example/dftio_demo.ipynbexecutesField.from_cube("xxx.cube"), but noxxx.cubefixture exists in the repository:dftio/example/dftio_demo.ipynb
Line 87 in c9d128f
The SIESTA notebooks contain private absolute paths and stale imports, so they fail outside the author's machine:
dftio/dftio/io/siesta/try_siesta.ipynb
Line 11 in c9d128f
dftio/dftio/io/siesta/try_siesta.ipynb
Line 65 in c9d128f
dftio/dftio/io/siesta/check_siesta.ipynb
Lines 9 to 12 in c9d128f
The README also shows an uncommented
pip install dftiocommand under a “coming soon” heading, which fails while the package is not published to PyPI:dftio/README.md
Lines 42 to 46 in c9d128f
Suggested fix
Add a small cube fixture or make that notebook cell non-executed, replace private paths/stale imports in SIESTA notebooks with repo-relative examples, and remove or comment out the PyPI install command until publication.