QE-to-QMCPACK wave function converter relocation + some bug fixes (#16422)

* Revise description of patch variant.

* Add qmcpack variant. Apply QE-to-QMCPACK wave function converter patch.

* Clean-up, document, and re-organize.

* ELPA patches did not nead when=`+patch` variant.

* Need to be more precise here with QE version numbers.

* satisfies seems to be necessary here in order to get correct behaviour.

* Buglet with zlib link line.

* Update var/spack/repos/builtin/packages/quantum-espresso/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Update var/spack/repos/builtin/packages/quantum-espresso/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Fix for QE-to-QMCPACK wave function converter w.r.t. QE 6.3. Also adjust comments to reflect changes in code.

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

1 files changed, 74 insertions, 15 deletions

diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index 52fb46c784..59f5c33f3d 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -51,12 +51,17 @@ class QuantumEspresso(Package):
     variant('epw', default=False,
             description='Builds Electron-phonon Wannier executable')
 
-    # Apply internal patches by default. May need to be set to to False
-    # for 3rd party dependency patching
-    desc = 'Apply internal patches. May need to be set to False for'
-    desc = desc + ' dependency patching'
+    # Apply upstream patches by default. Variant useful for 3rd party
+    # patches which are incompatible with upstream patches
+    desc = 'Apply recommended upstream patches. May need to be set '
+    desc = desc + 'to False for third party patches or plugins'
     variant('patch', default=True, description=desc)
 
+    # QMCPACK converter patch
+    # https://github.com/QMCPACK/qmcpack/tree/develop/external_codes/quantum_espresso
+    variant('qmcpack', default=False,
+            description='Build QE-to-QMCPACK wave function converter')
+
     # Dependencies
     depends_on('blas')
     depends_on('lapack')
@@ -68,14 +73,11 @@ class QuantumEspresso(Package):
     # Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
     depends_on('hdf5@1.8.16:+fortran+hl+mpi', when='hdf5=parallel')
     depends_on('hdf5@1.8.16:+fortran+hl~mpi', when='hdf5=serial')
-
+    depends_on('hdf5', when='+qmcpack')
     # TODO: enable building EPW when ~mpi
     depends_on('mpi', when='+epw')
 
-    patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.004')
-    patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.003')
-
-    # Conflicts
+    # CONFLICTS SECTION
     # Omitted for now due to concretizer bug
     # MKL with 64-bit integers not supported.
     # conflicts(
@@ -126,6 +128,27 @@ class QuantumEspresso(Package):
     # folder QE expects as a link, we issue a conflict here.
     conflicts('+elpa', when='@:5.4.0')
 
+    # Some QMCPACK converters only without internal patches. HDF5
+    # is a hard requirement. Need to do two HDF5 cases explicitly
+    # since Spack lacks support for expressing NOT operation.
+    conflicts(
+        '@6.4+patch',
+        when='+qmcpack',
+        msg='QE-to-QMCPACK wave function converter requires '
+        'deactivatation of upstream patches'
+    )
+    conflicts(
+        'hdf5=serial',
+        when='+qmcpack',
+        msg='QE-to-QMCPACK wave function converter only '
+        'supported with parallel HDF5'
+    )
+    conflicts(
+        'hdf5=none',
+        when='+qmcpack',
+        msg='QE-to-QMCPACK wave function converter requires HDF5'
+    )
+
     # 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.
@@ -147,11 +170,33 @@ class QuantumEspresso(Package):
     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
-
-    # QE upstream patches
+    # PATCHES SECTION
+    # THIRD-PARTY PATCHES
+    # 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',
+              msg='QMCPACK converter NOT available for this version of QE')
+
+    # 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'
+    patch(patch_url, sha256=patch_checksum, when='@6.4.1+qmcpack')
+    # 6.4
+    patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.diff'
+    patch_checksum = 'ef08f5089951be902f0854a4dbddaa7b01f08924cdb27decfade6bef0e2b8994'
+    patch(patch_url, sha256=patch_checksum, when='@6.4:6.4.0+qmcpack')
+    # 6.3
+    patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff'
+    patch_checksum = '2ee346e24926479f5e96f8dc47812173a8847a58354bbc32cf2114af7a521c13'
+    patch(patch_url, sha256=patch_checksum, when='@6.3+qmcpack')
+
+    # ELPA
+    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')
+
+    # QE UPSTREAM PATCHES
     # QE 6.3 requires multiple patches to fix MKL detection
     # There may still be problems on Mac with MKL detection
     patch('https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff',
@@ -170,6 +215,10 @@ class QuantumEspresso(Package):
           sha256='b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f',
           when='+patch@6.4.1:6.5.0')
 
+    # 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
@@ -268,7 +317,7 @@ 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:
+            if spec.satisfies('@6.4.1,6.5'):
                 options.extend([
                     '--with-hdf5-include={0}'.format(
                         spec['hdf5'].headers.directories[0]
@@ -280,6 +329,16 @@ class QuantumEspresso(Package):
 
         configure(*options)
 
+        # Filter file must be applied after configure executes
+        # QE 6.4.0 to QE 6.4 have `-L` missing in front of zlib library
+        if spec.variants['hdf5'].value != 'none':
+            if spec.satisfies('@6.1.0:6.4.0'):
+                make_inc = join_path(self.stage.source_path, 'make.inc')
+                zlib_libs = spec['zlib'].prefix.lib + ' -lz'
+                filter_file(
+                    zlib_libs, format(spec['zlib'].libs.ld_flags), make_inc
+                )
+
         if '+epw' in spec:
             make('all', 'epw')
         else: