Enhance INCAR parsing: handle multi-line string and line continuation with backslash, fix handling of ! as comment marker#4518
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shyuep merged 4 commits intomaterialsproject:masterfrom Nov 7, 2025
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! as comment marker
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DanielYang59
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Oct 13, 2025
| def test_from_str_multiline_string(self): | ||
| incar_str = r""" | ||
| # Multi-line string with embedded comments | ||
| WANNIER90_WIN = "begin Projections # should NOT be capitalized |
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An edge case, currently comments in multi-line string would be removed, I guess this agrees with the behaviour described by vaspwiki:
For comments, VASP ignores any text after a hashtag # or exclamation mark !. Use this to add comments anywhere to the INCAR file.
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@esoteric-ephemera can you please review this maybe? I understand using RE would hurt readability but I didn't find a better way other than using a quite complex state machine, also added unit test to cover as much edge cases as I could think of. |
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@DanielYang59 sure will try to find some time to! |
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I wish VASP would switch to YAML for INCARs.... I think use of regex is fine. We use it all over Vasp.outputs. |
…ling test enhance incar parsing of backslash and multi-line str, fix ! comment handle fix most issues: multi-line str still doesn't work almost there, one statement in comment should not be parsed guess it's fine to strip multi-line string I guess ;! is not a valid use case, ; is meant to connect to statements oops, looks like comment would be parsed fix test first working version
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Thanks! |
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no problem |
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Enhancements:
Fixes
!as comment marker for string tags likePREC = Accurate ! hello: