Vasp hdf5 import - #522

Merged

ajjackson merged 36 commits into

Aug 17, 2026

Commits on Aug 13, 2026

pyproject toml hacks for uv
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ce38336
update meson.build: flag to drop C build, include vasp.py
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8343e73
VASP hdf5 modes import (AI code)
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4759aa4
more tests, FC loading
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6214b5d
Ruff fixes
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4a4294d
Code review
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3d56be4
Streamline str|Path handling for readers.vasp: caller is responsible
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0115b49
More revisions:
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04db454
Various review improvements
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94bed3a
flattening and refactoring FC import
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e1c15df
Another return TypedDict, more clarifying comments
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96ea295
More meson fiddling
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c46b0e8
Improve vasp reader test coverage
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1ca622c
Refactor crystal-from-vasp testing; read input if not in results
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97ce0bf
Check h5 FC dimensions as expected
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a34e5c6
Add BornDict, rename lots of things for consistency
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78ae3bb
Add missing test data
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67b6cd6
Linting
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9b3c8c6
Update CHANGELOG
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86e26cd
ruff
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dea1daf
Control tests with pytest marks
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5fcd3ba
Update tox.ini using new vasp_reader mark
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6cc172e
add missing test marker
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ce9f7a9
Stricter handling of invalid POMASS data. Drop redundant group check.
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11edca3
Slight improvement to error message
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9b078a5
Remove dead code
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8804872
New test case: Al ibrion=6 without born charges
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b3c8f52
always use input/poscar positions
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4fb8228
Drop frequencies_unit arg from alternate constructors
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7bd95f3
clearer error message
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a901e0b
Avoid recomputing matrix inverse
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0e1d684
drop duplicate pyproject block
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034bf1f
WIP more tests
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ca328e8

Commits on Aug 17, 2026

Review response: Refactor POMASS reader
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62612e3
Forward annotations properly
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bf519f6
Revert incidental changes to pyproject.toml
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bd56e6e