QMCPACK Spack Package Update (Summer 2018) (#9008)

* QMCPACK now supports QE 6.3. Dropped QE 5.3 due to incompatibilities.

* QMCPACK general clean-up of depends_on.

* Add QMCPACK 3.5.0

* More robust support of MKL detection in QMCPACK.

1 files changed, 21 insertions, 12 deletions

diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py
index 4caa10f8e3..7d364baa31 100644
--- a/var/spack/repos/builtin/packages/qmcpack/package.py
+++ b/var/spack/repos/builtin/packages/qmcpack/package.py
@@ -41,6 +41,7 @@ class Qmcpack(CMakePackage):
     # can occasionally change.
     # NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack.
     version('develop')
+    version('3.5.0', tag='v3.5.0')
     version('3.4.0', tag='v3.4.0')
     version('3.3.0', tag='v3.3.0')
     version('3.2.0', tag='v3.2.0')
@@ -68,7 +69,7 @@ class Qmcpack(CMakePackage):
     variant('gui', default=False,
             description='Install with Matplotlib (long installation time)')
     variant('qe', default=True,
-            description='Install with patched Quantum Espresso 5.3.0')
+            description='Install with patched Quantum Espresso 6.3.0')
 
     # cuda variant implies mixed precision variant by default, but there is
     # no way to express this in variant syntax, need something like
@@ -99,23 +100,25 @@ class Qmcpack(CMakePackage):
     # qmcpack data analysis tools
     # basic command line tool based on Python and NumPy
     # blas and lapack patching fails often and so are disabled at this time
-    depends_on('py-numpy~blas~lapack', type='run', when='+da')
+    depends_on('py-numpy~blas~lapack', when='+da', type='run')
 
     # GUI is optional for data anlysis
     # py-matplotlib leads to a long complex DAG for dependencies
-    depends_on('py-matplotlib', type='run', when='+gui')
+    depends_on('py-matplotlib', when='+gui', type='run')
 
     # B-spline basis calculation require a patched version of
-    # Quantum Espresso 5.3.0 (see QMCPACK manual)
-    patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_espresso-5.3.0.diff'
-    patch_checksum = '0d8d7ba805313ddd4c02ee32c96d2f12e7091e9e82e22671d3ad5a24247860c4'
-    depends_on('quantum-espresso@5.3.0~elpa',
+    # Quantum Espresso 6.3 (see QMCPACK manual)
+    # Building explicitly without ELPA due to issues in Quantum Espresso
+    # Spack package
+    patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff'
+    patch_checksum = '2ee346e24926479f5e96f8dc47812173a8847a58354bbc32cf2114af7a521c13'
+    depends_on('quantum-espresso@6.3~elpa+hdf5',
                patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
-               when='+qe+mpi')
+                   when='+qe+mpi', type='run')
 
-    depends_on('quantum-espresso@5.3.0~elpa~scalapack~mpi',
+    depends_on('quantum-espresso@6.3~elpa~scalapack~mpi+hdf5',
                patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
-               when='+qe~mpi')
+                   when='+qe~mpi', type='run')
 
     # Backport several patches from recent versions of QMCPACK
     # The test_numerics unit test is broken prior to QMCPACK 3.3.0
@@ -221,10 +224,16 @@ class Qmcpack(CMakePackage):
         ])
 
         # Additionally, we need to pass the BLAS+LAPACK include directory for
-        # header files. Intel MKL requires special case due to differences in
-        # Darwin vs. Linux $MKLROOT naming schemes
+        # header files. This is to insure vectorized math and FFT libraries
+        # get properly detected. Intel MKL requires special case due to
+        # differences in Darwin vs. Linux $MKLROOT naming schemes. This section
+        # of code is intentionally redundant for backwards compatibility.
         if 'intel-mkl' in self.spec:
             lapack_dir = format(join_path(env['MKLROOT'], 'include'))
+            # Next two lines were introduced in QMCPACK 3.5.0 and later.
+            # Prior to v3.5.0, these lines should be benign.
+            args.append('-DENABLE_MKL=1')
+            args.append('-DMKL_ROOT=%s' % env['MKLROOT'])
         else:
             lapack_dir = ':'.join((
                 spec['lapack'].prefix.include,