nomad-coe / electronic-parsers / 20100676617

93%

develop: 93%

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>

Run Details

1 of 1 new or added line in 1 file covered. (100.0%)

113 existing lines in 1 file now uncovered.

36037 of 38763 relevant lines covered (92.97%)

0.93 hits per line