QE April 2021 (#23049)

1 files changed, 20 insertions, 10 deletions

diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index 929ccbbea9..8206228fb9 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -193,8 +193,8 @@ class QuantumEspresso(Package):
     # NOTE: *SOME* third-party patches will require deactivation of
     # upstream patches using `~patch` variant
 
-    # QMCPACK converter patches for QE 6.4.1, 6.4, and 6.3
-    conflicts('@:6.2,6.5:', when='+qmcpack',
+    # QMCPACK converter patches for QE 6.7, 6.4.1, 6.4, and 6.3
+    conflicts('@:6.2,6.5:6.6', when='+qmcpack',
               msg='QMCPACK converter NOT available for this version of QE')
 
     # Internal compiler error gcc8 and a64fx, I check only 6.5 and 6.6
@@ -204,6 +204,11 @@ class QuantumEspresso(Package):
     conflicts('@6.5:', when='+environ',
               msg='6.4.x is the latest QE series supported by Environ')
 
+    # 6.7
+    patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.7.0.diff'
+    patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5'
+    patch(patch_url, sha256=patch_checksum, when='@6.7+qmcpack')
+
     # 6.4.1
     patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff'
     patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2'
@@ -279,10 +284,6 @@ class QuantumEspresso(Package):
     # extlibs_makefile updated to work with fujitsu compilers
     patch('fj-fox.patch', when='+patch %fj')
 
-    # Spurious problems running in parallel the Makefile
-    # generated by the configure
-    parallel = False
-
     def install(self, spec, prefix):
 
         prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
@@ -376,8 +377,11 @@ class QuantumEspresso(Package):
         #   BLAS_LIBS being set
         # However, MKL is correctly picked up by qe-6.5 for BLAS and FFT if
         # MKLROOT is set (which SPACK does automatically for ^mkl)
-        if not ('quantum-espresso@6.5' in spec and '^mkl' in spec):
+        if spec.satisfies('@:6.4'):  # set even if MKL is selected
             options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags))
+        else:  # behavior changed at 6.5 and later
+            if not spec.satisfies('^mkl'):
+                options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags))
 
         if '+scalapack' in spec:
             if '^mkl' in spec:
@@ -451,10 +455,16 @@ class QuantumEspresso(Package):
                     zlib_libs, format(spec['zlib'].libs.ld_flags), make_inc
                 )
 
+        # QE 6.6 and later has parallel builds fixed
+        if spec.satisfies('@:6.5'):
+            parallel_build_on = False
+        else:
+            parallel_build_on = True
+
         if '+epw' in spec:
-            make('all', 'epw')
+            make('all', 'epw', parallel=parallel_build_on)
         else:
-            make('all')
+            make('all', parallel=parallel_build_on)
 
         if '+environ' in spec:
             addsonpatch = Executable('./install/addsonpatch.sh')
@@ -467,7 +477,7 @@ class QuantumEspresso(Package):
 
             makedeps()
 
-            make('pw')
+            make('pw', parallel=parallel_build_on)
 
         if 'platform=darwin' in spec:
             mkdirp(prefix.bin)