Add scripts and modify CMakelists.txt to build on spock and crusher

[mewall]

This change is 

[jeanlucf22]

I personally don't like adding specific compiler flags in CMakeList.txt. Modern cmake takes care of that. If you need to change the default chosen by cmake (which I understand may happen), use the "EXTRA" flags. What flags would cmake pick for you on spock and crusher?

[mewall]

As I recall those edits were made to include the "-ef" flag for Fortran. The CMakeLists.txt edits follow what's already done for Intel and GNU SDKs. Might it make sense to merge and make this a separate issue to address, changing all three? Along similar lines, it would be nice to implement the include(FindBLAS) method as was done for bml...

…

________________________________ From: Jean-Luc Fattebert ***@***.***> Sent: Friday, February 18, 2022 5:37:07 AM To: lanl/qmd-progress Cc: Wall, Michael E; Author Subject: [EXTERNAL] Re: [lanl/qmd-progress] Add scripts and modify CMakelists.txt to build on spock and crusher (PR #218) @jeanlucf22 requested changes on this pull request. I personally don't like adding specific compiler flags in CMakeList.txt. Modern cmake takes care of that. If you need to change the default chosen by cmake (which I understand may happen), use the "EXTRA" flags. What flags would cmake pick for you on spock and crusher? — Reply to this email directly, view it on GitHub<#218 (review)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AA67VELGPII2C6SFKVFFR3DU3Y4PHANCNFSM5OWIJRLQ>. You are receiving this because you authored the thread.Message ID: ***@***.***>

[jeanlucf22]

@mewall Why don't you use EXTRA_FCFLAGS to add "-ef"? IMO all the compiler flags in CMakeList.txt should disappear at some point, so let's not add another one...

BLAS: you should be picking up the one used to build BML (with pkg_check_modules(BML REQUIRED bml) ) and not need to set it up explicitly... That is why we don't have anything about BLAS inCMakeList.txt. Same for Lapack and Magma.

[mewall]

***@***.***<https://github.com/mewall> Why don't you use EXTRA_FCFLAGS to add "-ef"? IMO all the compiler flags in CMakeList.txt should disappear at some point, so let's not add another one... Those edits were to enable builds using CCE (useful, e.g. for offload builds). Since this PR is mainly intended to address MAGMA builds, which use GNU SDK, I will restore the CMakeLists.txt file to what's in master. BTW, in my last commit to BML there was a request to clean up the build script by removing machine-specific flags...this is why I had put the CCE mods in CMakeLists.txt...

BLAS: you should be picking up the one used to build BML (with pkg_check_modules(BML REQUIRED bml) ) and not need to set it up explicitly... That is why we don't have anything about BLAS inCMakeList.txt. Same for Lapack and Magma.

You are right, those extra flags aren't needed (at least now, probably I put them in because they were part of some modifications in the past to make it work). I'll take them out. — Reply to this email directly, view it on GitHub<#218 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AA67VEKGQKBRT6N3JFR4OIDU3ZRYVANCNFSM5OWIJRLQ>. You are receiving this because you were mentioned.Message ID: ***@***.***>

[jeanlucf22]

Do we want to turn off that one because it doesn't build on one platform? Why does it not build?

[mewall]

It's Christian's code. He said to go ahead and comment it out, since there's new example code being prepared to replace it.

________________________________ From: Jean-Luc Fattebert ***@***.***> Sent: Friday, February 18, 2022 10:02:01 AM To: lanl/qmd-progress Cc: Wall, Michael E; Mention Subject: [EXTERNAL] Re: [lanl/qmd-progress] Add scripts and modify CMakelists.txt to build on spock and crusher (PR #218) @jeanlucf22 commented on this pull request.

________________________________ In examples/CMakeLists.txt<#218 (comment)>:

@@ -28,7 +28,8 @@ endfunction(progress_example)

progress_example(changecoords changecoords/changecoords.F90) progress_example(getdihedral getdihedral/getdihedral.F90) progress_example(gpscf_dist gpdist/gpscf_dist.F90) -progress_example(gpmd_dist gpdist/gpmd_dist.F90) +#MEW Comment out as doesn't build on crusher Do we want to turn off that one because it doesn't build on one platform? Why does it not build? — Reply to this email directly, view it on GitHub<#218 (review)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AA67VEPGQLA3T57SNN7DT6LU3Z3QTANCNFSM5OWIJRLQ>. You are receiving this because you were mentioned.Message ID: ***@***.***>