SOF-8005: parse NWChem initial and final geometry - #165

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VsevolodX merged 16 commits into

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feature/SOF-8005

Aug 27, 2026

Commits on Aug 14, 2026

SOF-8005: parse NWChem geometry, and return it as a molecule

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SOF-8005: one cell for both NWChem structures

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SOF-8005: size the shared cell to fit both structures

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Commits on Aug 17, 2026

SOF-8005: extract the geometry block with one composed regex

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Commits on Aug 18, 2026

SOF-8005: refuse geometry blocks that disagree on their atoms

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SOF-8005: drop comments that restate the code

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SOF-8005: make the a.u. conversion checkable, not assertable

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a488316

Commits on Aug 26, 2026

SOF-8005: give the properties layer the molecular cell

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SOF-8005: make the nwchem parser parse-only

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SOF-8005: pin the cell and coordinates the cluster published

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SOF-8005: pin test-002's own numbers instead of a reconstructed log

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SOF-8005: test box_molecule, including the direction no fixture covers

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SOF-8005: name the box_molecule arguments apart, say why there is no cell

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SOF-8005: revert formatter churn on files outside the ticket

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SOF-8005: compress the diff, keeping docstrings and true-to-output fixtures

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43bf26f

Commits on Aug 27, 2026

chore: update test_nwchem_txt_parser.py
timurbazhirov
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73c339c