Quantum-ESPRESSO package

1 files changed, 61 insertions, 0 deletions

diff --git a/var/spack/packages/espresso/package.py b/var/spack/packages/espresso/package.py
new file mode 100644
index 0000000000..f9df74c0c0
--- /dev/null
+++ b/var/spack/packages/espresso/package.py
@@ -0,0 +1,61 @@
+# FIXME:
+# This is a template package file for Spack.  We've conveniently
+# put "FIXME" labels next to all the things you'll want to change.
+#
+# Once you've edited all the FIXME's, delete this whole message,
+# save this file, and test out your package like this:
+#
+#     spack install espresso
+#
+# You can always get back here to change things with:
+#
+#     spack edit espresso
+#
+# See the spack documentation for more information on building
+# packages.
+#
+from spack import *
+
+class Espresso(Package):
+    """FIXME: put a proper description of your package here."""
+    # FIXME: add a proper url for your package's homepage here.
+    homepage = "http://quantum-espresso.org"
+    url      = "http://www.qe-forge.org/gf/download/frsrelease/199/855/espresso-5.2.1.tar.gz"
+
+    version('5.2.1', 'da3ec5302e4343804e65de60f6004c2d')
+    variant('mpi', default=True, description='Build Quantum-ESPRESSO with mpi support')
+    variant('openmp', default=False, description='Build Quantum-ESPRESSO with mpi openmp')
+    variant('scalapack', default=False, description='Build Quantum-ESPRESSO with mpi openmp')
+
+
+    # FIXME: Add dependencies if this package requires them.
+    # depends_on("foo")
+    depends_on('mpi', when='+mpi')
+
+
+#    def install(self, spec, prefix):
+        # FIXME: Modify the configure line to suit your build system here.
+#        configure('--prefix=%s' % prefix)
+
+        # FIXME: Add logic to build and install here
+#        make()
+#        make("install")
+
+    def install(self, spec, prefix):
+        # TAU isn't happy with directories that have '@' in the path.  Sigh.
+
+        # TAU configure, despite the name , seems to be a manually written script (nothing related to autotools).
+        # As such it has a few #peculiarities# that make this build quite hackish.
+        options = ["-prefix=%s" % prefix,
+                   "--enable-parallel"]
+
+        if '+openmp' in spec:
+            options.append('--enable-openmp')
+
+        if '+scalapack' in spec:
+            options.append('--with-scalapack=yes')
+
+        configure(*options)
+        make("all")
+        make("install")
+