old_contents: # Custom GPAW setup for Puhti (Bull Sequana X1000)
  import os
  
  # compiler and linker
  compiler = './gcc.py'
  mpicompiler = './gcc.py'
  mpilinker = 'mpicc'
  extra_compile_args = ['-std=c99', '-O3', '-fopenmp-simd']
  
  # libraries
  libraries = ['z']
  
  # libxc
  library_dirs += [os.environ['LIBXCDIR'] + '/lib']
  include_dirs += [os.environ['LIBXCDIR'] + '/include']
  libraries += ['xc']
  
  # MKL
  libraries += ['mkl_intel_lp64' ,'mkl_sequential' ,'mkl_core']
  mpi_libraries += ['mkl_scalapack_lp64', 'mkl_blacs_intelmpi_lp64']
  
  # ScaLAPACK and HDF5
  scalapack = True
  hdf5 = True
  
  # GPAW defines
  define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
  define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]
  define_macros += [("GPAW_ASYNC",1)]
  define_macros += [("GPAW_MPI2",1)]
  
new_contents: # Custom GPAW setup for Puhti (Bull Sequana X1000)
  import os
  
  # compiler and linker
  compiler = './gcc.py'
  mpicompiler = './gcc.py'
  mpilinker = 'mpicc'
  extra_compile_args = ['-std=c99', '-O3', '-fopenmp-simd']
  
  # libraries
  libraries = ['z']
  
  # libxc
  library_dirs += [os.environ['LIBXCDIR'] + '/lib']
  include_dirs += [os.environ['LIBXCDIR'] + '/include']
  libraries += ['xc']
  
  # MKL
  libraries += ['mkl_intel_lp64' ,'mkl_sequential' ,'mkl_core']
  mpi_libraries += ['mkl_scalapack_lp64', 'mkl_blacs_intelmpi_lp64']
  
  # ScaLAPACK and HDF5
  scalapack = True
  hdf5 = False
  
  # GPAW defines
  define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
  define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]
  define_macros += [("GPAW_ASYNC",1)]
  define_macros += [("GPAW_MPI2",1)]
  
subject: Disable HDF5 with GPAW