OpenMX: add v3.9 (#31466)

Co-authored-by: Marcos Mazzini - <mmazzini@serafin.ccad.unc.edu.ar>

1 files changed, 30 insertions, 14 deletions

diff --git a/var/spack/repos/builtin/packages/openmx/package.py b/var/spack/repos/builtin/packages/openmx/package.py
index 26b6efef66..66b70d6ff0 100644
--- a/var/spack/repos/builtin/packages/openmx/package.py
+++ b/var/spack/repos/builtin/packages/openmx/package.py
@@ -17,6 +17,7 @@ class Openmx(MakefilePackage):
     homepage = "http://www.openmx-square.org/index.html"
     url = "https://t-ozaki.issp.u-tokyo.ac.jp/openmx3.8.tar.gz"
 
+    version('3.9', sha256='27bb56bd4d1582d33ad32108fb239b546bdd1bdffd6f5b739b4423da1ab93ae2')
     version('3.8', sha256='36ee10d8b1587b25a2ca1d57f110111be65c4fb4dc820e6d93e1ed2b562634a1')
 
     resource(name='patch',
@@ -25,10 +26,15 @@ class Openmx(MakefilePackage):
              placement='patch',
              when='@3.8')
 
+    resource(name='patch',
+             url='http://www.openmx-square.org/bugfixed/21Oct17/patch3.9.9.tar.gz',
+             sha256='20cccc4e3412a814a53568f400260e90f79f0bfb7e2bed84447fe071b26edd38',
+             placement='patch',
+             when='@3.9')
+
     depends_on('mpi')
-    depends_on('fftw')
-    depends_on('blas')
-    depends_on('lapack')
+    depends_on('fftw-api@3')
+    depends_on('scalapack')
     depends_on('sse2neon', when='target=aarch64:')
 
     patch('for_aarch64.patch', when='@3.8 target=aarch64:')
@@ -41,6 +47,10 @@ class Openmx(MakefilePackage):
         # Move contents to source/
         # http://www.openmx-square.org/bugfixed/18June12/README.txt
         copy_tree('patch', 'source')
+        # Move extra file for 3.9 patch
+        # http://www.openmx-square.org/bugfixed/21Oct17/README.txt
+        if spec.satisfies('@3.9'):
+            copy(join_path('source', 'kpoint.in'), 'work')
         makefile = FileFilter('./source/makefile')
         makefile.filter('^DESTDIR.*$', 'DESTDIR = {0}/bin'.format(prefix))
         mkdirp(prefix.bin)
@@ -48,20 +58,27 @@ class Openmx(MakefilePackage):
     @property
     def common_arguments(self):
         spec, common_option = self.spec, []
-
-        lapack_blas_libs = spec['lapack'].libs + spec['blas'].libs
-        lapack_blas_headers = spec['lapack'].headers + spec['blas'].headers
+        lapack_blas_libs = (
+            spec['lapack'].libs +
+            spec['blas'].libs +
+            spec['scalapack'].libs
+        )
         cc_option = [
             spec['mpi'].mpicc,
             self.compiler.openmp_flag,
-            spec['fftw'].headers.include_flags
+            spec['fftw-api'].headers.include_flags
         ]
         fc_option = [spec['mpi'].mpifc]
         lib_option = [
-            spec['fftw'].libs.ld_flags,
+            spec['fftw-api'].libs.ld_flags,
             lapack_blas_libs.ld_flags,
             '-lmpi_mpifh'
         ]
+        if spec.satisfies('@3.8'):
+            cc_option.append('-I$(LIBERIDIR)')
+        if spec.satisfies('@3.9'):
+            lib_option.extend(['-lmpi_usempif08'])
+            lib_option.extend(['-lmpi_usempi_ignore_tkr'])
 
         if '%fj' in spec:
             common_option.append('-Dkcomp  -Kfast')
@@ -69,12 +86,14 @@ class Openmx(MakefilePackage):
             fc_option.append(self.compiler.openmp_flag)
         else:
             common_option.append('-O3')
-            common_option.append(lapack_blas_headers.include_flags)
             if '%gcc' in spec:
                 lib_option.append('-lgfortran')
+                if spec.satisfies('%gcc@10:'):
+                    fc_option.append('-fallow-argument-mismatch')
+                    cc_option.append('-fcommon')
 
         return [
-            'CC={0} {1} -I$(LIBERIDIR)'.format(
+            'CC={0} -Dscalapack {1} '.format(
                 ' '.join(cc_option), ' '.join(common_option)
             ),
             'FC={0} {1}'.format(' '.join(fc_option), ' '.join(common_option)),
@@ -83,10 +102,7 @@ class Openmx(MakefilePackage):
 
     @property
     def build_targets(self):
-        return [
-            'openmx', 'DosMain', 'jx', 'analysis_example', 'esp', 'polB',
-            'bandgnu13', 'bin2txt', 'cube2xsf', 'intensity_map', 'md2axsf'
-        ] + self.common_arguments
+        return ['all'] + self.common_arguments
 
     @property
     def install_targets(self):