Elk update (#24432)

* elk package updated to handle 3 latest versions support for older
versions is dropped

* fixed typos

* openmp dependency handling added

* and for blis too

* Retain support for elk 3, deprecate

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

1 files changed, 107 insertions, 46 deletions

diff --git a/var/spack/repos/builtin/packages/elk/package.py b/var/spack/repos/builtin/packages/elk/package.py
index 3d2aa767fd..8bcfbb5316 100644
--- a/var/spack/repos/builtin/packages/elk/package.py
+++ b/var/spack/repos/builtin/packages/elk/package.py
@@ -10,44 +10,96 @@ class Elk(MakefilePackage):
     """An all-electron full-potential linearised augmented-plane wave
     (FP-LAPW) code with many advanced features."""
 
-    homepage = 'http://elk.sourceforge.net/'
+    homepage = 'https://elk.sourceforge.io/'
     url      = 'https://sourceforge.net/projects/elk/files/elk-3.3.17.tgz'
 
-    version('3.3.17', sha256='c9b87ae4ef367ed43afc2d43eb961745668e40670995e8e24c13db41b7e85d73')
-
-    # Elk provides these libraries, but allows you to specify your own
-    variant('blas',   default=True,
-            description='Build with custom BLAS library')
-    variant('lapack', default=True,
-            description='Build with custom LAPACK library')
-    variant('fft',    default=True,
-            description='Build with custom FFT library')
-
-    # Elk does not provide these libraries, but allows you to use them
-    variant('mpi',    default=True,
+    version('7.2.42', sha256='73f03776dbf9b2147bfcc5b7c062af5befa0944608f6fc4b6a1e590615400fc6')
+    version('7.1.14', sha256='7c2ff30f4b1d72d5dc116de9d70761f2c206700c69d85dd82a17a5a6374453d2')
+    version('7.0.12', sha256='9995387c681d0e5a9bd52cb274530b23c0370468b6be86f6c90a6ec445cb8a01')
+    version('3.3.17', sha256='c9b87ae4ef367ed43afc2d43eb961745668e40670995e8e24c13db41b7e85d73', deprecated=True)
+
+    # what linear algebra packages to use? the choices are
+    # internal - use internal libraries
+    # generic  - use spack-provided blas and lapack
+    # openblas - use openblas specifically, with special support for multithreading.
+    # mkl - use mkl specifically, with special support for multithreading
+    # should be used with fft=mkl
+    # blis - use internal lapack and blas implementation from blis
+    variant('linalg', default='internal', multi=False,
+            description='Build with custom BLAS library',
+            values=('internal', 'generic', 'openblas', 'mkl', 'blis'))
+    # what FFT package to use? The choices are
+    # internal - use internal library
+    # fftw - fftw3 with special code
+    # mkl  - use mklr with fft code
+    # should be used with linalg=mkls
+    variant('fft',    default='internal', multi=False,
+            description='Build with custom FFT library',
+            values=('internal', 'fftw', 'mkl'))
+    #  check that if fft=mkl then linalg=mkl and vice versa.
+
+    conflicts('linalg=mkl', when='fft=fftw')
+    conflicts('linalg=mkl', when='fft=internal')
+    conflicts('linalg=blis', when='@:3')
+    conflicts('fft=mkl', when='linalg=internal')
+    conflicts('fft=mkl', when='linalg=generic')
+    conflicts('fft=mkl', when='linalg=openblas')
+    conflicts('fft=mkl', when='linalg=blis')
+
+    variant('mpi', default=True,
             description='Enable MPI parallelism')
     variant('openmp', default=True,
             description='Enable OpenMP support')
     variant('libxc',  default=True,
             description='Link to Libxc functional library')
+    variant('w90', default=False,
+            description='wannier90 support, requires wannier90 library')
+
+    depends_on('blas', when='linalg=generic')
+    depends_on('lapack', when='linalg=generic')
+
+    depends_on('mkl', when='linalg=mkl')
+    depends_on('mkl threads=openmp', when='linalg=mkl +openmp')
+
+    depends_on('openblas', when='linalg=openblas')
+    depends_on('openblas threads=openmp', when='linalg=openblas +openmp')
+
+    depends_on('blis', when='linalg=blis')
+    depends_on('blis threads=openmp', when='linalg=blis +openmp')
+
+    depends_on('fftw', when='fft=fftw')
+    depends_on('fftw +openmp', when='fft=fftw +openmp')
+    depends_on('mkl', when='fft=mkl')
 
-    depends_on('blas',   when='+blas')
-    depends_on('lapack', when='+lapack')
-    depends_on('fftw',   when='+fft')
     depends_on('mpi@2:', when='+mpi')
-    depends_on('libxc',  when='+libxc')
+    depends_on('libxc@5:', when='@7:+libxc')
+    depends_on('libxc@:3', when='@:3+libxc')
+    depends_on('wannier90', when='+w90')
 
     # Cannot be built in parallel
     parallel = False
 
     def edit(self, spec, prefix):
-        # Dictionary of configuration options
+        # Dictionary of configuration options with default values assigned
         config = {
-            'MAKE': 'make',
-            'AR':   'ar'
-        }
+            'MAKE':      'make',
+            'AR':        'ar',
+            'LIB_LPK':   'lapack.a blas.a',
+            'LIB_FFT':   'fftlib.a',
+            'SRC_MPI':   'mpi_stub.f90',
+            'SRC_MKL':   'mkl_stub.f90',
+            'SRC_OBLAS': 'oblas_stub.f90',
+            'SRC_OMP':   'omp_stub.f90',
+            'SRC_BLIS':  'blis_stub.f90',
+            'SRC_libxc': 'libxcifc_stub.f90',
+            'SRC_FFT':   'zfftifc.f90',
+            'SRC_W90S':  'w90_stub.f90',
+            'F90':        spack_fc,
+            'F77':        spack_f77
 
+        }
         # Compiler-specific flags
+
         flags = ''
         if self.compiler.name == 'intel':
             flags = '-O3 -ip -unroll -no-prec-div'
@@ -64,26 +116,40 @@ class Elk(MakefilePackage):
         config['F90_OPTS'] = flags
         config['F77_OPTS'] = flags
 
+        if '+mpi' in spec:
+            config['F90'] = spec['mpi'].mpifc
+            config['F77'] = spec['mpi'].mpif77
+            config['SRC_MPI'] = ' '
+
+        # OpenMP support
+        if '+openmp' in spec:
+            config['F90_OPTS'] += ' ' + self.compiler.openmp_flag
+            config['F77_OPTS'] += ' ' + self.compiler.openmp_flag
+            config['SRC_OMP'] = ' '
+
         # BLAS/LAPACK support
-        # Note: BLAS/LAPACK must be compiled with OpenMP support
+        # Note: openblas must be compiled with OpenMP support
         # if the +openmp variant is chosen
-        blas = 'blas.a'
-        lapack = 'lapack.a'
-        if '+blas' in spec:
+        if 'linalg=generic' in spec:
             blas = spec['blas'].libs.joined()
-        if '+lapack' in spec:
             lapack = spec['lapack'].libs.joined()
-        # lapack must come before blas
-        config['LIB_LPK'] = ' '.join([lapack, blas])
-
-        # FFT support
-        if '+fft' in spec:
-            config['LIB_FFT'] = join_path(spec['fftw'].prefix.lib,
-                                          'libfftw3.so')
+            config['LIB_LPK'] = ' '.join([lapack, blas])
+        if 'linalg=openblas' in spec:
+            config['LIB_LPK']   = spec['openblas'].libs.ld_flags
+            config['SRC_OBLAS'] = ' '
+        if 'linalg=mkl' in spec:
+            config['LIB_LPK']   = spec['mkl'].libs.ld_flags
+            config['SRC_MKL']   = ' '
+        if 'linalg=blis' in spec:
+            config['LIB_LPK']   = ' '.join(['lapack.a ', spec['blis'].libs.ld_flags])
+            config['SRC_BLIS']  = ' '
+        # FFT
+        if 'fft=fftw' in spec:
+            config['LIB_FFT'] = spec['fftw'].libs.ld_flags
             config['SRC_FFT'] = 'zfftifc_fftw.f90'
-        else:
-            config['LIB_FFT'] = 'fftlib.a'
-            config['SRC_FFT'] = 'zfftifc.f90'
+        if 'fftw=mkl' in spec:
+            config['LIB_FFT'] = spec['mkl'].libs.ld_flags
+            config['SRC_FFT'] = ' '
 
         # MPI support
         if '+mpi' in spec:
@@ -93,13 +159,11 @@ class Elk(MakefilePackage):
             config['F90'] = spack_fc
             config['F77'] = spack_f77
             config['SRC_MPI'] = 'mpi_stub.f90'
-
         # OpenMP support
         if '+openmp' in spec:
             config['F90_OPTS'] += ' ' + self.compiler.openmp_flag
             config['F77_OPTS'] += ' ' + self.compiler.openmp_flag
-        else:
-            config['SRC_OMP'] = 'omp_stub.f90'
+            config['SRC_OMP'] = ' '
 
         # Libxc support
         if '+libxc' in spec:
@@ -107,13 +171,10 @@ class Elk(MakefilePackage):
                 join_path(spec['libxc'].prefix.lib, 'libxcf90.so'),
                 join_path(spec['libxc'].prefix.lib, 'libxc.so')
             ])
-            config['SRC_libxc'] = ' '.join([
-                'libxc_funcs.f90',
-                'libxc.f90',
-                'libxcifc.f90'
-            ])
-        else:
-            config['SRC_libxc'] = 'libxcifc_stub.f90'
+            if self.spec.satisfies('@7:'):
+                config['SRC_libxc'] = 'libxcf90.f90 libxcifc.f90'
+            else:
+                config['SRC_libxc'] = 'libxc_funcs.f90 libxc.f90 libxcifc.f90'
 
         # Write configuration options to include file
         with open('make.inc', 'w') as inc: