Merge pull request #435 from epfl-scitas/packages/espresso

Added package : Quantum Espresso

3 files changed, 72 insertions, 4 deletions

diff --git a/var/spack/repos/builtin/packages/espresso/package.py b/var/spack/repos/builtin/packages/espresso/package.py
new file mode 100644
index 0000000000..a2bf58f585
--- /dev/null
+++ b/var/spack/repos/builtin/packages/espresso/package.py
@@ -0,0 +1,65 @@
+from spack import *
+
+import os
+
+class Espresso(Package):
+    """
+    QE is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials
+    modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
+    """
+    homepage = 'http://quantum-espresso.org'
+    url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz'
+
+    version('5.3.0', '6848fcfaeb118587d6be36bd10b7f2c3')
+
+    variant('mpi', default=True, description='Build Quantum-ESPRESSO with mpi support')
+    variant('openmp', default=False, description='Enables openMP support')
+    variant('scalapack', default=True, description='Enables scalapack support')
+    variant('elpa', default=True, description='Use elpa as an eigenvalue solver')
+
+    depends_on('blas')
+    depends_on('lapack')
+
+    depends_on('mpi', when='+mpi')
+    depends_on('fftw~mpi', when='~mpi')
+    depends_on('fftw+mpi', when='+mpi')
+    depends_on('scalapack', when='+scalapack+mpi')  # TODO : + mpi needed to avoid false dependencies installation
+    
+    def check_variants(self, spec):
+        error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active'
+        if '+scalapack' in spec and '~mpi' in spec:
+            raise RuntimeError(error.format(variant='scalapack'))
+        if '+elpa' in spec and ('~mpi' in spec or '~scalapack' in spec):
+            raise RuntimeError(error.format(variant='elpa'))
+
+    def install(self, spec, prefix):
+        self.check_variants(spec)
+
+        options = ['-prefix=%s' % prefix]
+
+        if '+mpi' in spec:
+            options.append('--enable-parallel')
+
+        if '+openmp' in spec:
+            options.append('--enable-openmp')
+
+        if '+scalapack' in spec:
+            options.append('--with-scalapack=yes')
+
+        if '+elpa' in spec:
+            options.append('--with-elpa=yes')
+
+        # Add a list of directories to search
+        search_list = []
+        for name, dependency_spec in spec.dependencies.iteritems():
+            search_list.extend([dependency_spec.prefix.lib,
+                                dependency_spec.prefix.lib64])
+
+        search_list = " ".join(search_list)
+        options.append('LIBDIRS=%s' % search_list)
+        options.append('F90=%s' % os.environ['FC'])
+
+        configure(*options)
+        make('all')
+        make('install')        
+
diff --git a/var/spack/repos/builtin/packages/mpich/package.py b/var/spack/repos/builtin/packages/mpich/package.py
index c856cfe277..c517defa83 100644
--- a/var/spack/repos/builtin/packages/mpich/package.py
+++ b/var/spack/repos/builtin/packages/mpich/package.py
@@ -48,10 +48,11 @@ class Mpich(Package):
 
     def setup_dependent_environment(self, module, spec, dep_spec):
         """For dependencies, make mpicc's use spack wrapper."""
-        os.environ['MPICH_CC']  = 'cc'
-        os.environ['MPICH_CXX'] = 'c++'
-        os.environ['MPICH_F77'] = 'f77'
-        os.environ['MPICH_F90'] = 'f90'
+        os.environ['MPICH_CC']  = os.environ['CC']
+        os.environ['MPICH_CXX'] = os.environ['CXX']
+        os.environ['MPICH_F77'] = os.environ['F77']
+        os.environ['MPICH_F90'] = os.environ['FC']
+        os.environ['MPICH_FC'] = os.environ['FC']
 
 
     def install(self, spec, prefix):
diff --git a/var/spack/repos/builtin/packages/openblas/package.py b/var/spack/repos/builtin/packages/openblas/package.py
index 9c8fa1c694..3c909360a4 100644
--- a/var/spack/repos/builtin/packages/openblas/package.py
+++ b/var/spack/repos/builtin/packages/openblas/package.py
@@ -19,7 +19,9 @@ class Openblas(Package):
         with working_dir(prefix.lib):
             symlink('libopenblas.a', 'blas.a')
             symlink('libopenblas.a', 'libblas.a')
+            symlink('libopenblas.so', 'libblas.so')
 
         # Lapack virtual package should provide liblapack.a
         with working_dir(prefix.lib):
             symlink('libopenblas.a', 'liblapack.a')
+            symlink('libopenblas.so', 'liblapack.so')