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| author | Scott McMillan <scott.andrew.mcmillan@gmail.com> | 2021-04-16 17:43:10 -0500 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2021-04-16 16:43:10 -0600 |
| commit | 4919eac5d1316abf31bd588f07e35ed3d8df8858 (patch) | |
| tree | d07ba178fd8c81f13b44b6c505110a4832246265 | |
| parent | 212d33ecdad2b38977af7a045136045b21e7c4f5 (diff) | |
| download | spack-4919eac5d1316abf31bd588f07e35ed3d8df8858.tar.gz spack-4919eac5d1316abf31bd588f07e35ed3d8df8858.tar.bz2 spack-4919eac5d1316abf31bd588f07e35ed3d8df8858.tar.xz spack-4919eac5d1316abf31bd588f07e35ed3d8df8858.zip | |
Update VASP package for NVIDIA compilers (#23020)
Co-authored-by: Scott McMillan <smcmillan@nvidia.com>
| -rw-r--r-- | var/spack/repos/builtin/packages/vasp/package.py | 6 |
1 files changed, 6 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/vasp/package.py b/var/spack/repos/builtin/packages/vasp/package.py index 8c30ab71f9..065cd09415 100644 --- a/var/spack/repos/builtin/packages/vasp/package.py +++ b/var/spack/repos/builtin/packages/vasp/package.py @@ -58,6 +58,7 @@ class Vasp(MakefilePackage): make_include = join_path('arch', 'makefile.include.linux_gnu') elif '%nvhpc' in spec: make_include = join_path('arch', 'makefile.include.linux_pgi') + filter_file('-pgc++libs', '-c++libs', make_include, string=True) filter_file('pgcc', spack_cc, make_include) filter_file('pgc++', spack_cxx, make_include, string=True) filter_file('pgfortran', spack_fc, make_include) @@ -125,12 +126,17 @@ class Vasp(MakefilePackage): fflags = [] if '%gcc' in spec or '%intel' in spec: fflags.append('-w') + elif '%nvhpc' in spec: + fflags.extend(['-Mnoupcase', '-Mbackslash', '-Mlarge_arrays']) spack_env.set('BLAS', spec['blas'].libs.ld_flags) spack_env.set('LAPACK', spec['lapack'].libs.ld_flags) spack_env.set('FFTW', spec['fftw'].prefix) spack_env.set('MPI_INC', spec['mpi'].prefix.include) + if '%nvhpc' in spec: + spack_env.set('QD', spec['qd'].prefix) + if '+scalapack' in spec: cpp_options.append('-DscaLAPACK') spack_env.set('SCALAPACK', spec['netlib-scalapack'].libs.ld_flags) |