Fix: standalone FindBLAS.cmake, mislink to global-visible lib

[yizeyi18]

Reminder

• Have you linked an issue with this pull request?
• Have you noticed possible changes of behavior below or in the linked issue?
• Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #3589, #3497 (comment)

What's changed?

• Added a check for include dir in FindELPA.cmake, to avoid using unspecified global visible header
• Changed LibXC finding strategy to pkg-config first, to avoid linking to unspecified global visible lib
• Made a standalone FindBLAS.cmake, removed incompatible blas in FindLAPACK.cmake

Any changes of core modules? (ignore if not applicable)

• No.

[caic99]

Hi @yizeyi18 ,
I wonder whether the name FindBLAS conflicts with the standard interface by CMake? And, is it possible to use that interface? Thanks!

[yizeyi18]

Hi @yizeyi18 , I wonder whether the name FindBLAS conflicts with the standard interface by CMake? And, is it possible to use that interface? Thanks!

There is certainly conflict between cmake and abacus-builtin FindBLAS as well as FindLAPACK, and the builtin one would be executed. I 'm happy to try the cmake one, although I had not used it——a bunch of open source quantum chem package, e. g. CP2K, ScalES, Dalton, use their own FindBLAS/LAPACK/ScaLAPACK/math, I had no idea why.

[caic99]

There is certainly conflict between cmake and abacus-builtin FindBLAS as well as FindLAPACK, and the builtin one would be executed. I 'm happy to try the cmake one, although I had not used it

Hi @yizeyi18 ,
I think it's OK to use our own config with a different name.

a bunch of open source quantum chem package, e. g. CP2K, ScalES, Dalton, use their own FindBLAS/LAPACK/ScaLAPACK/math, I had no idea why.

It provides certainty and also rooms to tweak, since the user does not always use the latest CMake module files.

[yizeyi18]

@caic99 I made a demo using cmake's FindBLAS/FindLAPACK in https://github.com/yizeyi18/abacus-develop/tree/cmake-FindBLAS, may you take a look?
This demo simply deleted the builtin ones and added some variable wrapper, runs on my pc.

[yizeyi18]

@caic99 The demo above got merged.
The intel check failed to init check container, could you help to restart it?

[scott-5]

hi, when I was compiling ABACUS v3.5.4 with option -DLibxc_DIR=~/libxc, it occurs an error message:

-- Checking for one of the modules 'libxc'
CMake Error at /home/user/miniconda3/share/cmake-3.26/Modules/FindPackageHandleStandardArgs.cmake:230 (message):
  Could NOT find Libxc (missing: Libxc_LINK_LIBRARIES Libxc_INCLUDE_DIRS)
Call Stack (most recent call first):
  /home/user/miniconda3/share/cmake-3.26/Modules/FindPackageHandleStandardArgs.cmake:600 (_FPHSA_FAILURE_MESSAGE)
  cmake/FindLibxc.cmake:14 (find_package_handle_standard_args)
  CMakeLists.txt:549 (find_package)
-- Configuring incomplete, errors occurred! 

I try to provide -DLibxc_LINK_LIBRARIES=~/libxc/lib and Libxc_INCLUDE_DIRS=~/libxc/include, other error is that:

-- Checking for one of the modules 'libxc'
-- Found Libxc: ~/libxc/lib  
-- Found Libxc: version 
CMake Error at CMakeLists.txt:551 (if):
  if given arguments:
    "VERSION_LESS" "5.1.7"
  Unknown arguments specified

Now I don't know how to solve this problem.

[yizeyi18]

@scott-5 Hi, may you show the content of ~/libxc/lib/pkgconfig/libxc.pc? From your provided output, CMake found a pkg-config and failed to get information from pkgconf file.

[scott-5]

Of course.

prefix=/home/user/libxc                                                                                                                
exec_prefix=/home/user/libxc
libdir=${exec_prefix}/lib64
includedir=${prefix}/include

Name: libxc
Description: Library of exchange and correlation functionals to be used in DFT codes
Requires:
Version: 6.2.0
Libs: -L${libdir} -lxc
Cflags: -I${includedir}

(I made a mistake. In fact, only ~/libxc/lib64 exists and not ~/libxc/lib. So I change -DLibxc_LINK_LIBRARIES to ~/libxc/lib64. But they get the same error.

-- Found Libxc: ~/libxc/lib64  
-- Found Libxc: version 
CMake Error at CMakeLists.txt:551 (if):
  if given arguments:
    "VERSION_LESS" "5.1.7"
  Unknown arguments specified
```)

[yizeyi18]

@scott-5 May you try changing ~/libxc in command line to ${HOME}/libxc or /home/user/libxc? I guess pkg-config may have problem facing non-absolute path.

[scott-5]

It works. Thank you. Aha, but it is weird that using ~ for other options(like -DELPA_DIR=~/elpa) can be passed.

[yizeyi18]

@scott-5 Ehh, that's a bit software-dependent.
elpa would not have something like ELPA_config.cmake in any of its redistribution, that makes it's possible to use some cmake's builtin function as its default routine, and judge if we fall into a wrong global visible dir. CMake function supports ~/ as $HOME/.
But Libxc may have Libxc._config.cmake; even worse, apt-installed libxc have it. While using cmake's builtin function, a apt-installed libxc would seize in some cases, e. g. using one libxc built with gnu toolchain. In regard of that, pkg-config method was choosed to be default, although it also have some problems.

[scott-5]

Got it. Thanks again.