fleur: new package (#26631)

1 files changed, 182 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/fleur/package.py b/var/spack/repos/builtin/packages/fleur/package.py
new file mode 100644
index 0000000000..804c7e0628
--- /dev/null
+++ b/var/spack/repos/builtin/packages/fleur/package.py
@@ -0,0 +1,182 @@
+# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack import *
+
+
+class Fleur(Package):
+    """FLEUR (Full-potential Linearised augmented plane wave in EURope)
+        is a code family for calculating groundstate as well as excited-state properties
+        of solids within the context of density functional theory (DFT)."""
+
+    homepage = "https://www.flapw.de/MaX-5.1"
+    git = "https://iffgit.fz-juelich.de/fleur/fleur.git"
+
+    version('develop', branch='develop')
+    version('5.1', tag='MaX-R5.1')
+    version('5.0', tag='MaX-R5')
+    version('4.0', tag='MaX-R4')
+    version('3.1', tag='MaX-R3.1')
+
+    variant('mpi', default=True, description='Enable MPI support')
+    variant('hdf5', default=False, description='Enable HDF5 support')
+    variant('scalapack', default=False, description='Enable SCALAPACK')
+    variant('fft', default='internal', values=('internal', 'mkl', 'fftw'),
+            description="Enable the use of Intel MKL FFT/FFTW provider")
+    variant('elpa', default=False, description="Enable ELPA support")
+    variant('magma', default=False, description='Enable Magma support')
+    variant('external_libxc', default=False, description='Enable external libxc support')
+    variant('spfft', default=False, description='Enable spfft support')
+    variant('wannier90', default=False, description='Enable wannier90 support')
+    variant('openmp', default=False, description="Enable OpenMP support.")
+    variant('build_type', default='RelWithDebInfo',
+            description='The build type to build',
+            values=('Debug', 'Release', 'RelWithDebInfo'))
+
+    depends_on('cmake', type='build')
+    depends_on('python@3:', type='build')
+    depends_on('blas')
+    depends_on('lapack')
+    depends_on('libxml2')
+    depends_on('mpi', when='+mpi')
+    depends_on('intel-mkl', when="fft=mkl")
+    depends_on('fftw-api', when='fft=fftw')
+    depends_on('scalapack', when='+scalapack')
+    depends_on('libxc', when='+external_libxc')
+    depends_on('hdf5+hl+fortran', when='+hdf5')
+    depends_on('magma+fortran', when='+magma')
+    depends_on('wannier90', when='+wannier90')
+    depends_on('spfft+fortran~openmp', when='+spfft~openmp')
+    depends_on('spfft+fortran+openmp', when='+spfft+openmp')
+    depends_on('elpa~openmp', when='+elpa~openmp')
+    depends_on('elpa+openmp', when='+elpa+openmp')
+
+    phases = ['configure', 'build', 'install']
+
+    conflicts('%intel@:16.0.4',
+              msg='ifort version <16.0 will most probably not work correctly')
+    conflicts('%gcc@:6.3.0',
+              msg='gfortran is known to work with versions newer than v6.3')
+    conflicts('%pgi@:18.4.0',
+              msg='You need at least PGI version 18.4 \
+                   but might still run into some problems.')
+    conflicts('~scalapack', when='+elpa',
+              msg='ELPA requires scalapack support')
+    conflicts('@:5.0', when='fft=fftw',
+              msg='FFTW interface is supported from Fleur v5.0')
+    conflicts('@:5.0', when='+wannier90',
+              msg='wannier90 is supported from Fleur v5.0')
+    conflicts('@:4.0', when='+spfft',
+              msg='SpFFT is supported from Fleur v4.0')
+    conflicts('@:4.0', when='+external_libxc',
+              msg='External libxc is supported from Fleur v4.0')
+
+    def setup_build_environment(self, env):
+        spec = self.spec
+
+        if '+mpi' in spec:
+            env.set('CC', spec['mpi'].mpicc, force=True)
+            env.set('FC', spec['mpi'].mpifc, force=True)
+            env.set('CXX', spec['mpi'].mpicxx, force=True)
+
+    def configure(self, spec, prefix):
+        spec = self.spec
+        sh = which('bash')
+
+        options = {
+            "-link": [],
+            "-libdir": [],
+            "-includedir": [],
+            # "-flags": []
+        }
+
+        options["-link"].append(spec['blas'].libs.link_flags)
+        options["-libdir"].append(spec['blas'].prefix.lib)
+        options["-includedir"].append(spec['blas'].prefix.include)
+
+        options["-link"].append(spec['lapack'].libs.link_flags)
+        options["-libdir"].append(spec['lapack'].prefix.lib)
+        options["-includedir"].append(spec['lapack'].prefix.include)
+
+        options["-link"].append(spec['libxml2'].libs.link_flags)
+        options["-libdir"].append(spec['libxml2'].prefix.lib)
+        options["-includedir"].append(spec['libxml2'].prefix.include)
+        options["-includedir"].append(
+            join_path(spec['libxml2'].prefix.include, "libxml2")
+        )
+
+        if 'fft=mkl' in spec:
+            options["-link"].append(spec['intel-mkl'].libs.link_flags)
+            options["-libdir"].append(spec['intel-mkl'].prefix.lib)
+            options["-includedir"].append(spec['intel-mkl'].prefix.include)
+        if 'fft=fftw' in spec:
+            options["-link"].append(spec['fftw-api'].libs.link_flags)
+            options["-libdir"].append(spec['fftw-api'].prefix.lib)
+            options["-includedir"].append(spec['fftw-api'].prefix.include)
+        if '+scalapack' in spec:
+            options["-link"].append(spec['scalapack'].libs.link_flags)
+            options["-libdir"].append(spec['scalapack'].prefix.lib)
+        if '+external_libxc' in spec:
+            # Workaround: The fortran library is called libxcf90.a/so
+            #    but spec['wannier90'].libs.link_flags return -lxc
+            options["-link"].append('-lxcf90')
+            options["-libdir"].append(spec['libxc'].prefix.lib)
+            options["-includedir"].append(spec['libxc'].prefix.include)
+        if '+hdf5' in spec:
+            options["-link"].append(spec['hdf5'].libs.link_flags)
+            options["-libdir"].append(spec['hdf5'].prefix.lib)
+            options["-includedir"].append(spec['hdf5'].prefix.include)
+        if '+magma' in spec:
+            options["-link"].append(spec['magma'].libs.link_flags)
+            options["-libdir"].append(spec['magma'].prefix.lib)
+            options["-includedir"].append(spec['magma'].prefix.include)
+        if '+wannier90' in spec:
+            # Workaround: The library is not called wannier90.a/so
+            #    for this reason spec['wannier90'].libs.link_flags fails!
+            options["-link"].append('-lwannier')
+            options["-libdir"].append(spec['wannier90'].prefix.lib)
+        if '+spfft' in spec:
+            options["-link"].append(spec['spfft'].libs.link_flags)
+            # Workaround: The library is installed in /lib64 not /lib
+            options["-libdir"].append(spec['spfft'].prefix.lib + "64")
+            # Workaround: The library needs spfft.mod in include/spfft path
+            options["-includedir"].append(
+                join_path(spec['spfft'].prefix.include, "spfft")
+            )
+        if '+elpa' in spec:
+            options["-link"].append(spec['elpa'].libs.link_flags)
+            options["-libdir"].append(spec['elpa'].prefix.lib)
+            # Workaround: The library needs elpa.mod in include/elpa_%VERS/modules
+            options["-includedir"].append(spec['elpa'].prefix.include)
+            options["-includedir"].append(spec['elpa'].headers.include_flags[2:])
+            options["-includedir"].append(
+                join_path(spec['elpa'].headers.include_flags[2:], "modules")
+            )
+
+        args = []
+        args.append("-link")
+        args.append(" ".join(options["-link"]))
+        args.append("-libdir")
+        args.append(" ".join(options["-libdir"]))
+        args.append("-includedir")
+        args.append(" ".join(options["-includedir"]))
+        # args.append("-flags")
+        # args.append(" ".join(options["-flags"]))
+
+        sh('configure.sh', *args)
+
+    def build(self, spec, prefix):
+        with working_dir('build'):
+            make()
+
+    def install(self, spec, prefix):
+        with working_dir('build'):
+            # copy bin
+            mkdirp(prefix.bin)
+            if '+mpi' in spec:
+                install('fleur_MPI', prefix.bin)
+            else:
+                install('fleur', prefix.bin)
+            install('inpgen', prefix.bin)