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Nexus: expand physical quantities for existing RmgAnalyzer run modes - #6215

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prckent merged 4 commits into
QMCPACK:developfrom
jtkrogel:nx_rmg_analyzer_dev2
Sep 9, 2026
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Nexus: expand physical quantities for existing RmgAnalyzer run modes#6215
prckent merged 4 commits into
QMCPACK:developfrom
jtkrogel:nx_rmg_analyzer_dev2

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@jtkrogel

@jtkrogel jtkrogel commented Sep 8, 2026

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This PR builds upon #6194 by expanding the set of physical quantities that are parsed from RMG's output for the currently supported scf, nscf, and relax run modes.

GPT 5.6 Sol was used.

@github-actions github-actions Bot added nexus python Pull requests that update python code labels Sep 8, 2026
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jtkrogel marked this pull request as draft September 8, 2026 19:18
@jtkrogel jtkrogel changed the title Nexus: add histories to RmgAnalyzer Nexus: expand physical quantities for existing RmgAnalyzer run modes Sep 8, 2026
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jtkrogel marked this pull request as ready for review September 8, 2026 21:25

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LGTM

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prckent commented Sep 9, 2026

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Test this please

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prckent merged commit f604931 into QMCPACK:develop Sep 9, 2026
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