easybuilders / easybuild-easyconfigs

A collection of easyconfig files that describe which software to build using which build options with EasyBuild.
https://easybuild.io
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GPAW and libXC 5 #11525

Open surak opened 3 years ago

surak commented 3 years ago

@schiotz have you tried it? I'm getting a

  mpicc -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O3 -Wall -O2 -ftree-vectorize -march=haswell -mtune=haswell -fno-math-errno -fPIC -O2 -ftree-vectorize -march=haswell -mtune=haswell -fno-math-errno -fPIC -O2 -ftree-vectorize -march=native -fno-math-errno -I/p/software/juwels/stages/Devel-2020/software/libvdwxc/0.4.0-gpsmpi-2020/include -I/gpfs/software/juwels/stages/Devel-2020/software/HDF5/1.10.6-gpsmpi-2020/include -I/gpfs/software/juwels/stages/Devel-2020/software/libxc/5.0.0-GCC-9.3.0/include -I/gpfs/software/juwels/stages/Devel-2020/software/libreadline/8.0-GCCcore-9.3.0/include -I/p/software/juwels/stages/Devel-2020/software/Python/3.8.5-GCCcore-9.3.0/include -fPIC -DNPY_NO_DEPRECATED_API=7 -DGPAW_NO_UNDERSCORE_CBLACS=1 -DGPAW_NO_UNDERSCORE_CSCALAPACK=1 -DPARALLEL=1 -DGPAW_WITH_LIBVDWXC=1 -UNDEBUG -I/gpfs/software/juwels/stages/Devel-2020/software/libxc/5.0.0-GCC-9.3.0/include -I/p/software/juwels/stages/Devel-2020/software/libvdwxc/0.4.0-gpsmpi-2020/include -I/p/software/juwels/stages/Devel-2020/software/Python/3.8.5-GCCcore-9.3.0/include/python3.8 -I/gpfs/software/juwels/stages/Devel-2020/software/SciPy-Stack/2020-gcccoremkl-9.3.0-2020.2.254-Python-3.8.5/lib/python3.8/site-packages/numpy-1.19.1-py3.8-linux-x86_64.egg/numpy/core/include -c c/xc/revtpss_c_pbe.c -o build/temp.linux-x86_64-3.8/c/xc/revtpss_c_pbe.o -Wall -Wno-unknown-pragmas -std=c99
  In file included from c/xc/revtpss_c_pbe.c:6:
  c/xc/revtpss_c_pbe.c: In function xc_perdew_params:
  /gpfs/software/juwels/stages/Devel-2020/software/libxc/5.0.0-GCC-9.3.0/include/xc.h:167:18: error: too few arguments to function xc_lda
    167 | #define XC(func) xc_ ## func
        |                  ^~~
  c/xc/revtpss_c_pbe.c:70:5: note: in expansion of macro XC
     70 |     XC(lda)(gga_p, np, rho, &(pt->ecunif), pt->vcunif, pt->fcunif, NULL);
        |     ^~
  In file included from c/xc/revtpss_c_pbe.c:6:
  /gpfs/software/juwels/stages/Devel-2020/software/libxc/5.0.0-GCC-9.3.0/include/xc.h:245:6: note: declared here
    245 | void xc_lda (const xc_func_type *p, size_t np, const double *rho,
        |      ^~~~~~
  error: command 'mpicc' failed with exit status 1
  ----------------------------------------
  ERROR: Failed building wheel for gpaw
  Running setup.py clean for gpaw
Failed to build gpaw

which is similar to https://gitlab.com/gpaw/gpaw/-/issues/228

schiotz commented 3 years ago

@surak Which GPAW easyconfig version is this related to?