[Fix] Include #TOTAL ENERGY# check in get_energy function of abacus/[md,relax].py

[ZhouXY-PKU]

Fix #949.

Summary by CodeRabbit

• Bug Fixes
  • Improved energy extraction from ABACUS MD logs to recognize additional energy markers, ensuring energy values are captured reliably across varied log formats and maintaining correct alignment with structure snapshots.

[codspeed-hq]

Merging this PR will not alter performance

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✅ 2 untouched benchmarks

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_{Comparing ZhouXY-PKU:patch-2 (6c19c19) with master (d68b700)}

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 86.37%. Comparing base (d68b700) to head (6c19c19).

Additional details and impacted files

@@           Coverage Diff           @@
##           master     #950   +/-   ##
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  Coverage   86.37%   86.37%           
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  Files          86       86           
  Lines        8086     8086           
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  Hits         6984     6984           
  Misses       1102     1102           

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[coderabbitai]

📝 Walkthrough

Walkthrough

Extended energy parsing in ABACUS parsers to also recognize lines containing "#TOTAL ENERGY#" alongside "final etot is" in MD and relax log processing; recording and indexing behavior for energies remain unchanged.

Changes

Cohort / File(s)	Summary
ABACUS energy parsing dpdata/abacus/md.py, dpdata/abacus/relax.py	Expanded energy-line detection to accept the "#TOTAL ENERGY#" marker in addition to "final etot is" when extracting energies from ABACUS log files; preserves existing dump-frequency handling and energy indexing.

Estimated code review effort

🎯 2 (Simple) | ⏱️ ~5 minutes

Possibly related PRs

• Latest support for abacus scf output #875: Updates ABACUS parsers to accept "TOTAL ENERGY" in addition to "final etot is" for energy extraction.

Suggested reviewers

• pxlxingliang

🚥 Pre-merge checks | ✅ 4 | ❌ 1

❌ Failed checks (1 warning)

Check name	Status	Explanation	Resolution
Docstring Coverage	⚠️ Warning	Docstring coverage is 50.00% which is insufficient. The required threshold is 80.00%.	Write docstrings for the functions missing them to satisfy the coverage threshold.

✅ Passed checks (4 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Linked Issues check	✅ Passed	The changes successfully address issue #949 by extending energy parsing to recognize both old (final etot is) and new (#TOTAL ENERGY#) keywords, ensuring extracted energies match MD_dump frames.
Out of Scope Changes check	✅ Passed	Both changes are strictly scoped to energy parsing in abacus/md.py and abacus/relax.py, directly addressing the energy keyword incompatibility reported in issue #949.
Title check	✅ Passed	The title accurately describes the main change: adding support for '#TOTAL ENERGY#' energy line detection in the abacus/md.py and abacus/relax.py modules to fix energy parsing.

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✨ Finishing Touches

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📝 Coding Plan

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