nomad-coe / electronic-parsers / 20111085990

93%

develop: 93%

Build Type

Pull #322

github

Committed by ndaelman-hu

Commit Message

Fix CP2K parser to capture SCF convergence for all MD steps in new format

The parser was only extracting SCF convergence information for the initial
structure in CP2K >= 8.1 output, not for subsequent MD steps. This was due
to the regex pattern only capturing the MD summary block without the SCF
section that follows it.

Changes:
- Updated md_step regex to capture content after MD summary until next step
- Modified self_consistent sub-parser to work with both old and new formats
- Added test assertions to verify SCF iterations are present for MD steps
- Updated test output JSON files to reflect the parser improvements

The fix ensures SCF convergence data is now correctly parsed for all MD
steps in both CP2K <= 7.1 (old format) and CP2K >= 8.1 (new format).

🤖 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 68 new or added lines in 2 files covered. (79.41%)

2 existing lines in 1 file now uncovered.

36039 of 38765 relevant lines covered (92.97%)

0.93 hits per line