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Check required version of SIRIUS at startup #3286

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oschuett opened this issue Feb 25, 2024 · 0 comments
Open

Check required version of SIRIUS at startup #3286

oschuett opened this issue Feb 25, 2024 · 0 comments

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@oschuett
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For example, since #3211 we require at least SIRIUS 7.5.2. Unfortunately, the current error message is printed in the end and not very helpful:

[operator()] /home/ole/git/cp2k/tools/toolchain/build/SIRIUS-7.4.3/src/api/sirius_api.cpp:3062
[operator()] wrong label: band-gap
Abort(2) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 2) - process 0
SIRIUS: run-time error
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