Merge pull request #783 from adamjstewart/features/elk

Add Elk package

var/spack/repos/builtin/packages/elk/package.py

+from spack import *
+import spack
+
+class Elk(Package):
+    '''An all-electron full-potential linearised augmented-plane wave
+    (FP-LAPW) code with many advanced features.'''
+
+    homepage = 'http://elk.sourceforge.net/'
+    url      = 'https://sourceforge.net/projects/elk/files/elk-3.3.17.tgz'
+
+    version('3.3.17', 'f57f6230d14f3b3b558e5c71f62f0592')
+
+    # Elk provides these libraries, but allows you to specify your own
+    variant('blas',   default=True, description='Build with custom BLAS library')
+    variant('lapack', default=True, description='Build with custom LAPACK library')
+    variant('fft',    default=True, description='Build with custom FFT library')
+
+    # Elk does not provide these libraries, but allows you to use them
+    variant('mpi',    default=True, description='Enable MPI parallelism')
+    variant('openmp', default=True, description='Enable OpenMP support')
+    variant('libxc',  default=True, description='Link to Libxc functional library')
+
+    depends_on('blas',   when='+blas')
+    depends_on('lapack', when='+lapack')
+    depends_on('fftw',   when='+fft')
+    depends_on('mpi',    when='+mpi')
+    depends_on('libxc',  when='+libxc')
+
+    # Cannot be built in parallel
+    parallel = False
+
+
+    def configure(self, spec):
+        # Dictionary of configuration options
+        config = {
+            'MAKE':      'make',
+            'F90':       join_path(spack.build_env_path, 'f90'),
+            'F77':       join_path(spack.build_env_path, 'f77'),
+            'AR':        'ar',
+            'LIB_FFT':   'fftlib.a',
+            'SRC_MPI':   'mpi_stub.f90',
+            'SRC_OMP':   'omp_stub.f90',
+            'SRC_libxc': 'libxcifc_stub.f90',
+            'SRC_FFT':   'zfftifc.f90'
+        }
+
+        # Compiler-specific flags
+        flags = ''
+        if   self.compiler.name == 'intel':
+            flags = '-O3 -ip -unroll -no-prec-div -openmp'
+        elif self.compiler.name == 'gcc':
+            flags = '-O3 -ffast-math -funroll-loops -fopenmp'
+        elif self.compiler.name == 'pgi':
+            flags = '-O3 -mp -lpthread'
+        elif self.compiler.name == 'g95':
+            flags = '-O3 -fno-second-underscore'
+        elif self.compiler.name == 'nag':
+            flags = '-O4 -kind=byte -dusty -dcfuns'
+        elif self.compiler.name == 'xl':
+            flags = '-O3 -qsmp=omp'
+        config['F90_OPTS'] = flags
+        config['F77_OPTS'] = flags
+
+        # BLAS/LAPACK support
+        blas   = 'blas.a'
+        lapack = 'lapack.a'
+        if '+blas'   in spec:
+            blas   = join_path(spec['blas'].prefix.lib,   'libblas.so')
+        if '+lapack' in spec:
+            lapack = join_path(spec['lapack'].prefix.lib, 'liblapack.so')
+        config['LIB_LPK'] = ' '.join([lapack, blas]) # lapack must come before blas
+
+        # FFT support
+        if '+fft' in spec:
+            config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib, 'libfftw3.so')
+            config['SRC_FFT'] = 'zfftifc_fftw.f90'
+
+        # MPI support
+        if '+mpi' in spec:
+            config.pop('SRC_MPI')
+            config['F90'] = join_path(spec['mpi'].prefix.bin, 'mpif90')
+            config['F77'] = join_path(spec['mpi'].prefix.bin, 'mpif77')
+
+        # OpenMP support
+        if '+openmp' in spec:
+            config.pop('SRC_OMP')
+
+        # Libxc support
+        if '+libxc' in spec:
+            config['LIB_libxc'] = ' '.join([
+                join_path(spec['libxc'].prefix.lib, 'libxcf90.so'),
+                join_path(spec['libxc'].prefix.lib, 'libxc.so')
+            ])
+            config['SRC_libxc'] = ' '.join([
+                'libxc_funcs.f90',
+                'libxc.f90',
+                'libxcifc.f90'
+            ])
+
+        # Write configuration options to include file
+        with open('make.inc', 'w') as inc:
+            for key in config:
+                inc.write('{0} = {1}\n'.format(key, config[key]))
+
+
+    def install(self, spec, prefix):
+        # Elk only provides an interactive setup script
+        self.configure(spec)
+
+        make()
+        make('test')
+
+        # The Elk Makefile does not provide an install target
+        mkdirp(prefix.bin)
+
+        install('src/elk',                   prefix.bin)
+        install('src/eos/eos',               prefix.bin)
+        install('src/spacegroup/spacegroup', prefix.bin)
+
+        install_tree('examples', join_path(prefix, 'examples'))
+        install_tree('species',  join_path(prefix, 'species'))
+

var/spack/repos/builtin/packages/libxc/package.py

+from spack import *
+
+class Libxc(Package):
+    """Libxc is a library of exchange-correlation functionals for
+    density-functional theory."""
+
+    homepage = "http://www.tddft.org/programs/octopus/wiki/index.php/Libxc"
+    url      = "http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-2.2.2.tar.gz"
+
+    version('2.2.2', 'd9f90a0d6e36df6c1312b6422280f2ec')
+
+
+    def install(self, spec, prefix):
+        configure('--prefix=%s' % prefix,
+                  '--enable-shared')
+
+        make()
+        make("install")

var/spack/repos/builtin/packages/openblas/package.py

@@ -12,6 +12,7 @@ class Openblas(Package):
     version('0.2.15', 'b1190f3d3471685f17cfd1ec1d252ac9')
 
     variant('shared', default=True, description="Build shared libraries as well as static libs.")
+    variant('openmp', default=True, description="Enable OpenMP support.")
 
     # virtual dependency
     provides('blas')
@@ -37,6 +38,11 @@ def install(self, spec, prefix):
         if spec.satisfies('@0.2.16'):
             make_defs += ['BUILD_LAPACK_DEPRECATED=1']
 
+        # Add support for OpenMP
+        # Note: Make sure your compiler supports OpenMP
+        if '+openmp' in spec:
+            make_defs += ['USE_OPENMP=1']
+
         make_args = make_defs + make_targets
         make(*make_args)