Orca parser

[EBB2675]

Purpose

full parser for ORCA

Scope

Included

Out of scope

Context & Links

Reminder: Link related issues or PRs (in the sidebar or below). Add short description for any needed context.

Reviewer Notes

Anything reviewers should pay special attention to? Trade-offs, known limitations, or areas of uncertainty.

Status

• Draft / In progress
• Ready for review
• Blocked (explain):

Breaking Changes

• None
• (explain):

Dependencies / Blockers

• None
• Open design questions (explain):
• External dependencies (explain):

Testing / Validation

How was this change validated?

• None (explain):
• Unit tests
• Integration tests
• Manual testing (explain):

[coveralls]

Pull Request Test Coverage Report for Build 23445913961

Details

• 158 of 194 (81.44%) changed or added relevant lines in 6 files are covered.
• 349 unchanged lines in 9 files lost coverage.
• Overall coverage decreased (-3.4%) to 67.505%

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Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
src/nomad_simulation_parsers/schema_packages/orca.py	30	32	93.75%
src/nomad_simulation_parsers/parsers/orca/text_parser.py	27	31	87.1%
src/nomad_simulation_parsers/parsers/orca/parser.py	77	107	71.96%

Files with Coverage Reduction	New Missed Lines	%
src/nomad_simulation_parsers/parsers/wannier90/file_parsers.py	4	80.95%
src/nomad_simulation_parsers/parsers/vasp/xml_parser.py	14	59.26%
src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py	17	47.06%
src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/file_parser.py	20	54.17%
src/nomad_simulation_parsers/parsers/abinit/file_parser.py	32	50.7%
src/nomad_simulation_parsers/parsers/vasp/outcar_parser.py	42	58.54%
src/nomad_simulation_parsers/parsers/wannier90/parser.py	52	58.3%
src/nomad_simulation_parsers/parsers/abinit/parser.py	73	31.61%
src/nomad_simulation_parsers/parsers/quantumespresso/parser.py	95	42.82%

Totals
Change from base Build 23445776916:	-3.4%
Covered Lines:	6197
Relevant Lines:	9180

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💛 - Coveralls