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[SIRIUS] New package SIRIUS v7.6.0 #9315

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merged 5 commits into from
Oct 4, 2024
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abussy
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@abussy abussy commented Aug 26, 2024

New build recipe for the SIRIUS library, a C/C++ library for electronic structure calculations (density functional theory).

Note that the cmake command is run twice in a row. If not, a cryptic error message appears:

CMake Error: try_run() invoked in cross-compiling mode, please set the following cache variables appropriately:
MPI_RUN_RESULT_C_libver_mpi_normal (advanced)
MPI_RUN_RESULT_C_libver_mpi_normal__TRYRUN_OUTPUT (advanced)

I am happy to hear suggestions on how to tackle this.

The jll package is only built for linux-x86_64, linux-aarch64 and macos-aarch64. This is a conscious decision.

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Note that the cmake command is run twice in a row. If not, a cryptic error message appears:

Sounds like you should pass to CMake the result of the test instead of calling CMake twice. I'm even surprised the second time it ignores the configuration error.

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abussy commented Sep 4, 2024

Hello, this is a gentle ping to consider my PR. Thanks!

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abussy commented Sep 20, 2024

Can somebody have a look, please? I need this to go through to progress in my work. Thanks!

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cmake .. ${CMAKE_ARGS}

#On MacOS, need to explicitly remove the -fallow-argument-mismatch flag, because not recognized by Clang
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I should say I'm a bit confused by this comment: -fallow-argument-mismatch is a gfortran option and we use gfortran as fortran compiler on all platforms. If this flag is being passed to a C/C++ compiler that looks like a bug of the build system.

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It is indeed clang++ that complains with this flag. I had a quick look on the SIRIUS side, and I could not find any explicit mention of the flag. The source of this issue is somewhat hidden

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abussy commented Sep 23, 2024

Thank you for the review. I revised the recipe and included most suggested changes.

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abussy commented Oct 4, 2024

Gentle ping to review this PR, I'd like to go forward with my work, and I need this JLL package. Thanks!

@giordano giordano merged commit 7f643af into JuliaPackaging:master Oct 4, 2024
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avik-pal pushed a commit to avik-pal/Yggdrasil that referenced this pull request Oct 25, 2024
* [SIRIUS] New package SIRIUS v7.6.0

* Fix double cmake call

* revision

* Constrain HDF5 version

* Bump to version 7.6.1
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2 participants