Open lorisercole opened 4 months ago
It seems to be a problem with the flags used by Cmake to compile these modules.
The -cpp
flag was not used.
Hi Loris,
I have been unable to reproduce the errors you are having on a GCC 10 and GCC 13 compiler.
However, it does seem that your Fortran compiler is not properly registering the C preprocessor macros. This is precisely what the -cpp
flag is supposed to do in the Cmake file. One option could be renaming the extension of the 5 Fortran files from .f90
to .F90
. This file extensions should automatically trigger the preprocessor. Since I am unable to reproduce your errors, would you mind trying this out and letting me know if this fixed your issue? (You also need to change the file extensions in dmrg/lib/interfaces/openmolcas/CMakeLists.txt
). If this fixes the issue that you are experiencing, I could then propagate this down to the main branch.
Best, Kalman
Hi @kszenes , thanks for our help!
It might be an issue with my compiler (I am actually using spack to build qcmaquis, so it takes care of setting up the compiler).
Anyway, I managed to solve the issue by patching dmrg/lib/interfaces/openmolcas/CMakeLists.txt
.
I attach the patch here.
Thanks for sharing the patch! I will look into including it directly in the main branch.
I saw that you were working with spack. Are you developing a spack package for qcmaquis? If so, would you mind sharing it with us? This was something I wanted to look into as well.
Yes, actually there is already a recipe available here: https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/scine-qcmaquis/package.py I am going to push a PR to update it and add this patch with it.
Hello, I am trying to build the OpenMOLCAS Fortran interface with the
BUILD_OPENMOLCAS_INTERFACE
option, but I get these errors:and a bunch of these warnings:
I tried several different compilers (GCC 9-12, Clang, Intel), but they all fail on the
qcmaquis_interface.f90
file. Do you have any suggestions?The cmake command is essentially this:
and I am using MKL libs. Thank you.