update: read homo/lumo from converged values - #163
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| float | None | ||
| """ | ||
| return self._general_output_parser(text, **settings.REGEX["homo_energy"]) | ||
| return self._frontier_orbital_energy(text, **settings.FRONTIER_ORBITAL_ENERGY["homo_energy"]) |
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This is overly complex for what it is
| def __init__(self, work_dir): | ||
| super(NwchemTXTParser, self).__init__(work_dir) | ||
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| def _converged_orbital_block(self, text): |
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We should have an intermediate quantity - eigenvalues at vectors similar to eigenvalues at k-points
Introduce eigenvalues_at_vectors as an intermediate quantity, the molecular analogue of eigenvalues_at_kpoints: declared in ElectronicDataMixin, parsed from the converged orbital analysis section, and converted to eV once in NwchemParser. HOMO and LUMO become plain max/min derivations over it. Drops the FRONTIER_ORBITAL_ENERGY settings dict, which held max/min callables and splatted them as kwargs into a private helper. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Spin-polarized (ODFT) runs print "DFT Final Alpha/Beta Molecular Orbital Analysis" instead of the unlabeled closed-shell section, so the previous literal match found nothing and HOMO/LUMO came back empty. Match the section header with the spin label optional and keep the last block of each channel, which requires bounding a block at the next header rather than at EOF. HOMO/LUMO need no change: ODFT occupations are 1.0 per channel, so max/min over the combined list stays correct. Covered by unit tests, as both integration fixtures are closed shell. The Alpha/Beta header spellings still want confirming against a real open-shell run; if they are wrong the result is empty eigenvalues, as before. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
| from express.parsers.formats.txt import BaseTXTParser | ||
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| def _fortran_float(value): |
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This should be in utils at the top level or even "parsers" package/regex
timurbazhirov
approved these changes
Aug 6, 2026
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