espresso: add 6.1.0 (#3881)

* espresso: fix missing dependency on elpa, add 6.1.0

* override default libs of elpa to get shared always

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

@@ -32,7 +32,8 @@ class Elpa(AutotoolsPackage):
     homepage = 'http://elpa.mpcdf.mpg.de/'
     url = 'http://elpa.mpcdf.mpg.de/elpa-2015.11.001.tar.gz'
 
-    version('2016.05.004', 'c0dd3a53055536fc3a2a221e78d8b376')
+    version('2016.11.001.pre', '5656fd066cf0dcd071dbcaf20a639b37')
+    version('2016.05.004', 'c0dd3a53055536fc3a2a221e78d8b376', preferred=True)
     version('2016.05.003', '88a9f3f3bfb63e16509dd1be089dcf2c')
     version('2015.11.001', 'de0f35b7ee7c971fd0dca35c900b87e6')
 
@@ -49,8 +50,18 @@ def url_for_version(self, version):
             t = 'http://elpa.mpcdf.mpg.de/elpa-{0}.tar.gz'
         return t.format(str(version))
 
-    def setup_environment(self, spack_env, run_env):
+    # override default implementation which returns static lib
+    @property
+    def libs(self):
+        return find_libraries(
+            ['libelpa'], root=self.prefix, shared=True, recurse=True
+        )
 
+    build_directory = 'spack-build'
+
+    def setup_environment(self, spack_env, run_env):
+        # TODO: set optimum flags for platform+compiler combo, see
+        # https://github.com/hfp/xconfigure/tree/master/elpa
         spec = self.spec
 
         spack_env.set('CC', spec['mpi'].mpicc)

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

@@ -24,6 +24,7 @@
 ##############################################################################
 from spack import *
 import os
+from glob import glob
 
 
 class Espresso(Package):
@@ -36,6 +37,12 @@ class Espresso(Package):
     homepage = 'http://quantum-espresso.org'
     url = 'http://www.qe-forge.org/gf/download/frsrelease/204/912/espresso-5.3.0.tar.gz'
 
+    version(
+        '6.1.0',
+        'db398edcad76e085f8c8a3f6ecb7aaab',
+        url='http://www.qe-forge.org/gf/download/frsrelease/240/1075/qe-6.1.tar.gz'
+    )
+
     version(
         '5.4.0',
         '8bb78181b39bd084ae5cb7a512c1cfe7',
@@ -56,9 +63,10 @@ class Espresso(Package):
     depends_on('fftw+mpi', when='+mpi')
     # TODO : + mpi needed to avoid false dependencies installation
     depends_on('scalapack', when='+scalapack+mpi')
+    depends_on('elpa@2016.11.001.pre', when='@6.1.0+elpa')
 
     # Spurious problems running in parallel the Makefile
-    # generated by qe configure
+    # generated by the configure
     parallel = False
 
     def check_variants(self, spec):
@@ -69,10 +77,12 @@ def check_variants(self, spec):
             raise RuntimeError(error.format(variant='elpa'))
 
     def install(self, spec, prefix):
-        from glob import glob
         self.check_variants(spec)
 
-        options = ['-prefix=%s' % prefix.bin]
+        options = [
+            '-prefix=%s' % (prefix.bin if spec.satisfies('@:5.4.0') else
+                            prefix)
+        ]
 
         if '+mpi' in spec:
             options.append('--enable-parallel')
@@ -84,7 +94,18 @@ def install(self, spec, prefix):
             options.append('--with-scalapack=yes')
 
         if '+elpa' in spec:
+            if spec.satisfies('@:5.4.0'):
                 options.append('--with-elpa=yes')
+            else:
+                options.extend([
+                    '--with-elpa-include={0}'.format(
+                        join_path(spec['elpa'].prefix,
+                                  'include',
+                                  'elpa-{0}'.format(str(spec['elpa'].version)),
+                                  'modules')
+                    ),
+                    '--with-elpa-lib={0}'.format(spec['elpa'].libs.joined())
+                ])
 
         # Add a list of directories to search
         search_list = []