diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/cp2k/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 22 |
1 files changed, 22 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 1a74283b3c..6094a27225 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -47,6 +47,10 @@ class Cp2k(MakefilePackage, CudaPackage): description=('Enable planewave electronic structure' ' calculations via SIRIUS')) variant('cosma', default=False, description='Use COSMA for p?gemm') + variant('libvori', default=False, + description=('Enable support for Voronoi integration' + ' and BQB compression')) + variant('spglib', default=False, description='Enable support for spglib') # override cuda_arch from CudaPackage since we only support one arch # at a time and only specific ones for which we have parameter files @@ -129,6 +133,9 @@ class Cp2k(MakefilePackage, CudaPackage): depends_on('py-numpy', when='@7:+cuda', type='build') depends_on('python@3.6:', when='@7:+cuda', type='build') + depends_on('libvori@201217:', when='@8:+libvori', type='build') + depends_on('spglib', when='+spglib') + # PEXSI, ELPA, COSMA and SIRIUS depend on MPI conflicts('~mpi', '+pexsi') conflicts('~mpi', '+elpa') @@ -137,6 +144,8 @@ class Cp2k(MakefilePackage, CudaPackage): conflicts('+sirius', '@:6.999') # sirius support was introduced in 7+ conflicts('+cosma', '@:7.999') # COSMA support was introduced in 8+ + conflicts('+libvori', '@:7.999') # libvori support was introduced in 8+ + conflicts('~cuda', '+cuda_fft') conflicts('~cuda', '+cuda_blas') @@ -479,6 +488,19 @@ class Cp2k(MakefilePackage, CudaPackage): output=str).split() libs += pkgconf('--libs', 'libxsmmf', output=str).split() + if '+libvori' in spec: + cppflags += ['-D__LIBVORI'] + libvori = spec['libvori'].libs + ldflags += [libvori.search_flags] + libs += libvori + libs += ['-lstdc++'] + + if '+spglib' in spec: + cppflags += ['-D__SPGLIB'] + spglib = spec['spglib'].libs + ldflags += [spglib.search_flags] + libs += spglib + dflags.extend(cppflags) cflags.extend(cppflags) cxxflags.extend(cppflags) |