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@RMeli RMeli commented Mar 18, 2025

NVPL is not supported by CMake before version 4.1. This PR adds "manual" support for NVLP. Related to grimme-lab/multicharge#44.

Closes #273.

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codecov bot commented Mar 18, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 57.16%. Comparing base (6cb449a) to head (16c78f2).
Report is 16 commits behind head on main.

Additional details and impacted files
@@             Coverage Diff             @@
##             main     #284       +/-   ##
===========================================
+ Coverage   41.13%   57.16%   +16.03%     
===========================================
  Files          33       51       +18     
  Lines        2966     4338     +1372     
  Branches     1347     1572      +225     
===========================================
+ Hits         1220     2480     +1260     
+ Misses       1005      857      -148     
- Partials      741     1001      +260     

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set(BLA_SIZEOF_INTEGER 8)
set(_nvpl_int "_ilp64")
else()
set(BLA_SIZEOF_INTEGER 4)
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This was not set in grimme-lab/multicharge#44. Is this required?

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Good catch! It is usually found by default, but it would indeed be better to be explicit. I'll update multicharge to do the same.

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I just noticed that BLA_SIZEOF_INTEGER was only added in CMake 3.22 according to CMake's FindBLAS.cmake you linked.

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Yes, before [email protected] this is not used. Maybe it's better to bump the minimum CMake version to 3.22. What do you think?

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Fine by me.

@marvinfriede
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Please adapt the minimum CMake version in the README and the docs.

@marvinfriede marvinfriede added the build Build system related issues (platform, compilers) label Mar 18, 2025
DIRECTORY ${PROJECT_SOURCE_DIR}/config/cmake/
DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}
FILES_MATCHING
PATTERN "Find*.cmake"
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Should this be limited to only the Find modules and not include the macro file?

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CMake < 3.18 fails to find LAPACK::LAPACK import target

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