quantum-espresso: Enable EPW installation (#10637)

1 files changed, 33 insertions, 1 deletions

diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index d1e1b4e100..4793f2e1de 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -42,6 +42,11 @@ class QuantumEspresso(Package):
         values=('parallel', 'serial', 'none'), multi=False
     )
 
+    # Enables building Electron-phonon Wannier 'epw.x' executable
+    # http://epw.org.uk/Main/About
+    variant('epw', default=False,
+            description='Builds Electron-phonon Wannier executable')
+
     # Dependencies
     depends_on('blas')
     depends_on('lapack')
@@ -54,6 +59,9 @@ class QuantumEspresso(Package):
     depends_on('hdf5@1.8.16:+fortran+hl+mpi', when='hdf5=parallel')
     depends_on('hdf5@1.8.16:+fortran+hl~mpi', when='hdf5=serial')
 
+    # TODO: enable building EPW when ~mpi
+    depends_on('mpi', when='+epw')
+
     patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.004')
     patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.003')
 
@@ -100,6 +108,27 @@ class QuantumEspresso(Package):
     # folder QE expects as a link, we issue a conflict here.
     conflicts('+elpa', when='@:5.4.0')
 
+    # The first version of Q-E to feature integrated EPW is 6.0.0,
+    # as per http://epw.org.uk/Main/DownloadAndInstall .
+    # Complain if trying to install a version older than this.
+    conflicts('+epw', when='@:5',
+            msg='EPW only available from version 6.0.0 and on')
+
+    # Below goes some constraints as shown in the link above.
+    # Constraints may be relaxed as successful reports
+    # of different compiler+mpi combinations arrive
+
+    # TODO: enable building EPW when ~mpi
+    conflicts('+epw', when='~mpi', msg='EPW needs MPI')
+
+    # EPW doesn't gets along well with OpenMPI 2.x.x
+    conflicts('+epw', when='^openmpi@2.0.0:2.999.999',
+            msg='OpenMPI version incompatible with EPW')
+
+    # EPW also doesn't gets along well with PGI 17.x + OpenMPI 1.10.7
+    conflicts('+epw', when='^openmpi@1.10.7%pgi@17.0:17.12',
+            msg='PGI+OpenMPI version combo incompatible with EPW')
+
     # Spurious problems running in parallel the Makefile
     # generated by the configure
     parallel = False
@@ -230,7 +259,10 @@ class QuantumEspresso(Package):
                             'MANUAL_DFLAGS = -D__HDF5_SERIAL',
                             make_inc)
 
-        make('all')
+        if '+epw' in spec:
+            make('all', 'epw')
+        else:
+            make('all')
 
         if 'platform=darwin' in spec:
             mkdirp(prefix.bin)