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Ran 10 Dec 2025 01:49PM UTC

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Committed 10 Dec 2025 01:22PM UTC coverage: 92.968%. Remained the same

Job # 20100676617.1

Build Type

push

github

Committed by

ndaelman-hu

Commit Message

Fix MD value extraction by removing _instantaneous suffix

Remove _instantaneous suffix from get_md_output return keys to match
refactored get_md_value function signature. Update test expectations
to use values from .ener file which has different precision than
main output file.

Changes:
- Remove _instantaneous suffix from kinetic_energy, temperature,
  potential_energy, and cpu_time keys in get_md_output
- Update test_molecular_dynamics_new_format expected values to match
  H2O-32-1.ener file precision
- Add comment explaining .ener file vs main output precision difference

Generated with [Claude Code](https://claude.com/claude-code)

Co-Authored-By: Claude <noreply@anthropic.com>

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develop: 93%

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