QE Update Dec 2019 (#14238)

* Add QE 6.5

* Support for serial HDF5 case with serial (no mpi) QE is now supported but requires a patch for 6.4.1 and 6.5.

* Add naromero77 as a maintainer.

1 files changed, 23 insertions, 9 deletions

diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index ea43a61731..3dfc07b8ad 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -17,10 +17,13 @@ class QuantumEspresso(Package):
     """
 
     homepage = 'http://quantum-espresso.org'
-    url = 'https://gitlab.com/QEF/q-e/-/archive/qe-6.4.1/q-e-qe-6.4.1.tar.gz'
+    url = 'https://gitlab.com/QEF/q-e/-/archive/qe-6.5/q-e-qe-6.5.tar.gz'
     git = 'https://gitlab.com/QEF/q-e.git'
 
+    maintainers = ['naromero77']
+
     version('develop', branch='develop')
+    version('6.5', sha256='258b2a8a6280e86dad779e5c56356d8b35dc96d12ff33dabeee914bc03d6d602')
     version('6.4.1', sha256='b0d7e9f617b848753ad923d8c6ca5490d5d82495f82b032b71a0ff2f2e9cfa08')
     version('6.4', sha256='781366d03da75516fdcf9100a1caadb26ccdd1dedd942a6f8595ff0edca74bfe')
     version('6.3',   sha256='4067c8fffa957aabbd5cf2439e2fcb6cf3752325393c67a17d99fd09edf8689c')
@@ -89,8 +92,9 @@ class QuantumEspresso(Package):
     # HDF5 support introduced in 6.1.0, but the configure had some limitations.
     # In recent tests (Oct 2019), GCC and Intel work with the HDF5 Spack
     # package for the default variant. This is only for hdf5=parallel variant.
-    # Support, for hdf5=serial was introduced later with some limitation. See
-    # the last conflict.
+    # Support, for hdf5=serial was introduced in 6.4.1 but required a patch
+    # for the serial (no MPI) case. This patch was to work around an issue
+    # that only manifested itself inside the Spack environment.
     conflicts(
         'hdf5=parallel',
         when='@:6.0',
@@ -109,12 +113,6 @@ class QuantumEspresso(Package):
         msg='parallel HDF5 requires MPI support'
     )
 
-    conflicts(
-        'hdf5=serial',
-        when='~mpi',
-        msg='serial HDF5 detection with serial QE is broken'
-    )
-
     # Elpa is formally supported by @:5.4.0, but QE configure searches
     # for it in the wrong folders (or tries to download it within
     # the build directory). Instead of patching Elpa to provide the
@@ -158,6 +156,13 @@ class QuantumEspresso(Package):
           sha256='b776890d008e16cca28c31299c62f47de0ba606b900b17cbc27c041f45e564ca',
           when='@6.3:6.3.0')
 
+    # QE 6.4.1 patch to work around configure issues that only appear in the
+    # Spack environment. We now are able to support:
+    # `spack install qe~mpi~scalapack hdf5=serial`
+    patch('https://gitlab.com/QEF/q-e/commit/5fb1195b0844e1052b7601f18ab5c700f9cbe648.diff',
+          sha256='b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f',
+          when='@6.4.1:6.5.0')
+
     def install(self, spec, prefix):
 
         prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
@@ -245,6 +250,15 @@ class QuantumEspresso(Package):
 
         if spec.variants['hdf5'].value != 'none':
             options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix))
+            if '@6.4.1' or '@6.5' in spec:
+                options.extend([
+                    '--with-hdf5-include={0}'.format(
+                        spec['hdf5'].headers.directories[0]
+                    ),
+                    '--with-hdf5-libs={0}'.format(
+                        spec['hdf5:hl,fortran'].libs.ld_flags
+                    )
+                ])
 
         configure(*options)