[QE-users] Building QE 7.0 with LibXC?

[Grigory Shamov]

Ok, I found it out myself. LibXC must be installed with CMake as well, it is not enough for the test to find the libraries and headers.
Cmake files from LibXC are also needed. Then QE's CMAke finds the Fortran03 libraries and proceeds.


-- 
Grigory Shamov
WestGrid Site Lead / HPC Specialist
University of Manitoba


On 2022-04-04, 3:02 AM, "users on behalf of Grigory Shamov" <users-bounces at lists.quantum-espresso.org on behalf of Grigory.Shamov at umanitoba.ca> wrote:

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    Hello,

    I am trying to build Quantum Espresso with LibXC; but for some reason it fails to find it, either with CMake or configure. The error message seems to say it cannot find LibXC for Fortran 2003. I am pretty sure the library is there, built with the same compiler, and the path is in LD_LIBRARY_PATH and LIBRARY_PATH (we are using old Modules on this machine).

    I am using Intel 2020.4 and OpenMPI 4.1 . Without LibXC, the code builds (but then most of the tests fail because "this functional needs LibXC"). I have used LibXC 5.1.7, built from sources , and CMake 3.16.

    Any advice on building QE 7.0 with LibXC? Thank you very much!

    -- 
    Grigory Shamov
    WestGrid Site Lead / HPC Specialist
    University of Manitoba



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