Fix has_cobicar when NcICOBILIST is present#4447
Merged
shyuep merged 3 commits intomaterialsproject:masterfrom Aug 21, 2025
Merged
Fix has_cobicar when NcICOBILIST is present#4447shyuep merged 3 commits intomaterialsproject:masterfrom
has_cobicar when NcICOBILIST is present#4447shyuep merged 3 commits intomaterialsproject:masterfrom
Conversation
Contributor
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Hi @tomdemeyere, thanks for catching this flip in checks for COHP and COOP and fixing the has_cobicar logic when multicenter bonding is enabled. Regarding the suggestion of switching to regex, I do not have any strong opinion. The only thing I feel is that maintaining it can be harder if one is not very familiar with regex syntax. |
Member
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I think my opinion on regex is similar to @naik-aakash 's. As long as one can still easily maintain it, I am fine with it. We also, of course, have to check with the main maintainers of this repo :) And thanks for catching the bugs! |
Member
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Thanks, |
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When
icobiBetweenis activated lobster prints out theNcICOBILIST.lobsterfile. In the lobster output we find "Writing COBICAR.lobster, ICOBILIST.lobster and NcICOBILIST.lobster..." instead of the regular line. The current parser then returnsFalseeven if the COBICAR.lobster is present.Also, it seems that
has_cohpcarandhas_coopcarare flipped?Switching to a regex approach on the whole files (not
\nsplit) would allow much greater flexbility, performance and robustness.@JaGeo @naik-aakash
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
pre-commithooks to auto-check types and linting before every commit: