WIEN2k 24.1

[boegel]

• link to support ticket: #2024110860000772
• website: https://www.wien2k.at
• installation docs: (see existing easyconfigs for WIEN2k)
• toolchain: intel/2023a (or newer)
• easyblock to use: (see existing easyconfigs for WIEN2k)
• required dependencies:
  • (see existing easyconfigs for WIEN2k)
• notes:
  • update of WIEN2k-23.2-intel-2021b.eb
  • this is licensed software, so sources are not freely available
• effort: (TBD)
• other install methods
  • conda: no
  • container image: no
  • pre-built binaries (RHEL8 Linux x86_64): no
  • easyconfig outside EasyBuild: no

[boegel]

@PetrKralCZ What's the status of this?

[boegel]

siteconfig_lapw output includes:

 Your LIBXC options are:    -DLIBXC -I/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/libxc/6.2.2-intel-compilers-2023.1.0/include/
 Your LIBXC libraries are:  -L/scratch/gent/vo/001/gvo00117/easybuild/RHEL8/cascadelake-ampere-ib/software/libxc/6.2.2-intel-compilers-2023.1.0/lib// -lxcf03 -lxc

But linking of lapw0_mpi fails with errors like:

ld: libxc_mod.o: in function `libxc_mod_mp_libxc_end_':
libxc_mod.F:(.text+0x67): undefined reference to `xc_f03_lib_m_mp_xc_f03_func_end_'
ld: libxc_mod.F:(.text+0xc2): undefined reference to `xc_f03_lib_m_mp_xc_f03_func_end_'

because -lxcf03 -lxc is not actually being used for some reason?!