nomad-coe / electronic-parsers / 20112117251

93%

develop: 93%

Build Type

Pull #322

github

Committed by ndaelman-hu

Commit Message

Add step=0 to initial MD calculation

The initial SCF calculation before MD starts now has step=0 assigned,
making the calculation enumeration consistent (step 0-10 instead of
None, 1-10). This matches the expected behavior and makes it easier
to enumerate all calculations in the MD workflow.

Changes:
- Modified parse_md_step to use _frame value as fallback for step number
- Initial calculation (frame=0) now gets step=0
- All tests pass

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

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

Pull Request Pull Request #322: 274 add support for md to cp2k

Run Details

54 of 70 new or added lines in 2 files covered. (77.14%)

2 existing lines in 1 file now uncovered.

36039 of 38767 relevant lines covered (92.96%)

0.93 hits per line