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feat(md): add thermodynamic output frequency - #8160

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19hello wants to merge 8 commits into
deepmodeling:developfrom
19hello:feature/md-thermo-output
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19hello wants to merge 8 commits into
deepmodeling:developfrom
19hello:feature/md-thermo-output

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@19hello

@19hello 19hello commented Oct 16, 2026

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Reminder

  • I have read AGENTS.md and docs/developers_guide/agent_governance.md.
  • I have linked an issue or explained why this PR does not need one.
  • I have added adequate unit tests and/or case tests, or explained why not.
  • I have listed the exact verification commands run and their results.
  • I have described user-visible behavior changes, including INPUT parameter changes.
  • I have explained core-module impact for ESolver, HSolver, ElecState, Hamilt, Operator, Psi, or other source/ changes.
  • I have requested any needed governance exception below.

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Unit Tests and/or Case Tests for my changes

  • Commands run:
  • Result summary:
  • Checks not run, with reason:

What's changed?

  • Example: brief summary of the user-visible or developer-facing change.

Governance Notes

  • INPUT/docs changes:
  • Core module impact:
  • Exceptions requested:

@mohanchen mohanchen added MD & LAM MD and Larege Atomic Models Input&Output Suitable for coders without knowing too many DFT details labels Oct 17, 2026
Comment thread source/source_io/module_parameter/md_parameter.h

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Static review of 4a0bdfea3a15e052197ccc79f856a08298716bc2: two issues below. git diff --check passed; the pinned governance check returned warnings. No build, runtime, or parser tests were run; CI verification was unavailable because the checks connector was absent.

Non-blocking: please replace the PR template with the output/INPUT migration and exact verification commands/results or reasons not run. Inputs containing md_out_force now fail parsing; explain its removal and obtaining MDCell forces through dump_force/md_dumpfreq. State the documentation-generation/CLI verification status; the generated YAML/Markdown need not be committed.

Non-blocking: source/source_md/md_func.cpp no longer calls a ModuleIO output routine, so its output_log.h include can be removed in a follow-up.

Comment thread source/source_md/run_md.cpp
Comment thread tests/integrate/validation_tools/props_basic.sh Outdated
Comment thread source/source_io/test_serial/read_input_item_test.cpp

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