[DFTB-Plus-User] Installation Help

[Bálint Aradi]

Dear Jacob,

Just to understand, do you get the error message when you configure
DFTB+ via CMake? If yes, did you specify those libraries during the
DFTB+ config (e.g. -DWITH_LAPACK_LIBRARY=...). Our if not, is it
something the Lapack-finder detected (you should see in the CMake
output, which LAPACK-library was found).

If none of them above, then the dependency comes via ELSI (in their
cmake export file). CMake then won't search for those explicitely when
you configure DFTB+, so setting CMAKE_PREFIX_PATH won't help you.
Actually, I am not even sure, whether there is any way to override this.

First, you should make then sure, that ELSI can be linked with CMake
within a toy project. In a new directory, create the following
CMakeLists.txt

cmake_minimum_required(VERSION 3.16)

project(Hello LANGUAGES Fortran)

find_package(elsi REQUIRED)

add_executable(hello hello.f90)
target_link_libraries(hello elsi::elsi)

and the following hello.f90 file:

program hello
  print *, "HELLO"
end program hello

Try to get this project built first, as it uses the same mechanism as DFTB+.

  Best regards,

  Bálint


On 6/10/21 10:32 PM, Leamer, Jacob M wrote:
> Dear DFTB+ users,
> 
> I am trying to install DFTB+ with MPI on a machine running Ubuntu
> 20.04.  Because I also need to make use of ELSI, I am attempting to
> build from source.  The cmake command works properly and returns no
> errors, but when I proceed to build (running "cmake build --build -- -j"
> in the terminal) it throws errors saying that it cannot find "-lrefblas"
> or "-lscalapack".  It seems to be looking for these libraries in the
> anaconda files, but I have installed them separately and provided their
> locations to the cmake prefix path.  I've even tried to install the
> libraries using conda, but I have not had much luck.  I would greatly
> appreciate it if anyone could help me get this sorted out.  Thanks in
> advance!
> 
> Regards,
> Jacob Leamer
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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