Abinit: a few modernizations for the package and its dependencies (#3699)

* libxc: added libs interface

* hdf5: added libs interface, added conflicts

* abinit: modernized package to use build interface

* netcdf-fortran: added libs interface

* abinit: added version 8.2.2

lib/spack/spack/spec.py

@@ -901,16 +901,12 @@ def __init__(self, spec, name, query_parameters):
         )
 
         is_virtual = Spec.is_virtual(name)
-        self._query_to_package = QueryState(
+        self.last_query = QueryState(
             name=name,
             extra_parameters=query_parameters,
             isvirtual=is_virtual
         )
 
-    @property
-    def last_query(self):
-        return self._query_to_package
-
 
 @key_ordering
 class Spec(object):

var/spack/repos/builtin/packages/abinit/package.py

@@ -28,13 +28,15 @@
 from spack import *
 
 
-class Abinit(Package):
+class Abinit(AutotoolsPackage):
     """ABINIT is a package whose main program allows one to find the total
     energy, charge density and electronic structure of systems made of
     electrons and nuclei (molecules and periodic solids) within
     Density Functional Theory (DFT), using pseudopotentials and a planewave
-    or wavelet basis. ABINIT also includes options to optimize the geometry
+    or wavelet basis. 
-    according to the DFT forces and stresses, or to perform molecular dynamics
+    
+    ABINIT also includes options to optimize the geometry according to the 
+    DFT forces and stresses, or to perform molecular dynamics
     simulations using these forces, or to generate dynamical matrices,
     Born effective charges, and dielectric tensors, based on Density-Functional
     Perturbation Theory, and many more properties. Excited states can be
@@ -44,11 +46,12 @@ class Abinit(Package):
     programs are provided.
     """
 
-    homepage = "http://www.abinit.org"
+    homepage = 'http://www.abinit.org'
-    url      = "http://ftp.abinit.org/abinit-8.0.8b.tar.gz"
+    url      = 'http://ftp.abinit.org/abinit-8.0.8b.tar.gz'
 
+    version('8.2.2', '5f25250e06fdc0815c224ffd29858860')
     # Versions before 8.0.8b are not supported.
-    version("8.0.8b", "abc9e303bfa7f9f43f95598f87d84d5d")
+    version('8.0.8b', 'abc9e303bfa7f9f43f95598f87d84d5d')
 
     variant('mpi', default=True,
             description='Builds with MPI support. Requires MPI2+')
@@ -57,7 +60,7 @@ class Abinit(Package):
     variant('scalapack', default=False,
             description='Enables scalapack support. Requires MPI')
     # variant('elpa', default=False,
-    # description='Uses elpa instead of scalapack. Requires MPI')
+    #         description='Uses elpa instead of scalapack. Requires MPI')
 
     # TODO: To be tested.
     # It was working before the last `git pull` but now all tests crash.
@@ -71,111 +74,108 @@ class Abinit(Package):
 
     # Add dependencies
     # currently one cannot forward options to virtual packages, see #1712.
-    # depends_on("blas", when="~openmp")
+    # depends_on('blas', when='~openmp')
-    # depends_on("blas+openmp", when="+openmp")
+    # depends_on('blas+openmp', when='+openmp')
     depends_on('blas')
-    depends_on("lapack")
+    depends_on('lapack')
 
     # Require MPI2+
-    depends_on("mpi@2:", when="+mpi")
+    depends_on('mpi@2:', when='+mpi')
 
-    depends_on("scalapack", when="+scalapack+mpi")
+    depends_on('scalapack', when='+scalapack+mpi')
-    # depends_on("elpa", when="+elpa+mpi~openmp")
-    # depends_on("elpa+openmp", when="+elpa+mpi+openmp")
 
-    depends_on("fftw+float", when="~openmp")
+    # depends_on('elpa~openmp', when='+elpa+mpi~openmp')
-    depends_on("fftw+float+openmp", when="+openmp")
+    # depends_on('elpa+openmp', when='+elpa+mpi+openmp')
 
-    depends_on("netcdf-fortran", when="+hdf5")
+    depends_on('fftw+float', when='~openmp')
-    depends_on("hdf5+mpi", when='+mpi+hdf5')  # required for NetCDF-4 support
+    depends_on('fftw+float+openmp', when='+openmp')
+
+    depends_on('netcdf-fortran', when='+hdf5')
+    depends_on('hdf5+mpi', when='+mpi+hdf5')  # required for NetCDF-4 support
 
     # pin libxc version
-    depends_on("libxc@2.2.1")
+    depends_on("libxc@2.2.2")
 
-    def validate(self, spec):
+    # Cannot ask for +scalapack if it does not depend on MPI
-        """
+    conflicts('+scalapack', when='~mpi')
-        Checks if incompatible variants have been activated at the same time
 
-        :param spec: spec of the package
+    # Elpa is a substitute for scalapack and needs mpi
-        :raises RuntimeError: in case of inconsistencies
+    # conflicts('+elpa', when='~mpi')
-        """
+    # conflicts('+elpa', when='+scalapack')
-        error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active'
 
-        if '+scalapack' in spec and '~mpi' in spec:
+    def configure_args(self):
-            raise RuntimeError(error.format(variant='scalapack'))
 
-        if '+elpa' in spec and ('~mpi' in spec or '~scalapack' in spec):
+        spec = self.spec
-            raise RuntimeError(error.format(variant='elpa'))
 
-    def install(self, spec, prefix):
+        options = []
-        self.validate(spec)
-
-        options = ['--prefix=%s' % prefix]
         oapp = options.append
 
         if '+mpi' in spec:
             # MPI version:
             # let the configure script auto-detect MPI support from mpi_prefix
-            oapp("--with-mpi-prefix=%s" % spec["mpi"].prefix)
+            oapp('--with-mpi-prefix={0}'.format(spec['mpi'].prefix))
-            oapp("--enable-mpi=yes")
+            oapp('--enable-mpi=yes')
-            oapp("--enable-mpi-io=yes")
+            oapp('--enable-mpi-io=yes')
 
         # Activate OpenMP in Abinit Fortran code.
         if '+openmp' in spec:
             oapp('--enable-openmp=yes')
 
-        # BLAS/LAPACK
+        # BLAS/LAPACK/SCALAPACK-ELPA
+        linalg = spec['lapack'].libs + spec['blas'].libs
         if '+scalapack' in spec:
-            oapp("--with-linalg-flavor=custom+scalapack")
+            oapp('--with-linalg-flavor=custom+scalapack')
-            linalg = (spec['scalapack'].libs +
+            linalg = spec['scalapack'].libs + linalg
-                      spec['lapack'].libs + spec['blas'].libs)
 
         # elif '+elpa' in spec:
         else:
-            oapp("--with-linalg-flavor=custom")
+            oapp('--with-linalg-flavor=custom')
-            linalg = spec['lapack'].libs + spec['blas'].libs
 
-        oapp("--with-linalg-libs=%s" % linalg.ld_flags)
+        oapp('--with-linalg-libs={0}'.format(linalg.ld_flags))
 
         # FFTW3: use sequential or threaded version if +openmp
-        fftflavor, fftlibs = "fftw3", "-lfftw3 -lfftw3f"
+        fftflavor, fftlibs = 'fftw3', '-lfftw3 -lfftw3f'
         if '+openmp' in spec:
-            fftflavor = "fftw3-threads"
+            fftflavor = 'fftw3-threads'
-            fftlibs = "-lfftw3_omp -lfftw3 -lfftw3f"
+            fftlibs = '-lfftw3_omp -lfftw3 -lfftw3f'
 
         options.extend([
-            "--with-fft-flavor=%s" % fftflavor,
+            '--with-fft-flavor=%s' % fftflavor,
-            "--with-fft-incs=-I%s" % spec["fftw"].prefix.include,
+            '--with-fft-incs=-I%s' % spec['fftw'].prefix.include,
-            "--with-fft-libs=-L%s %s" % (spec["fftw"].prefix.lib, fftlibs),
+            '--with-fft-libs=-L%s %s' % (spec['fftw'].prefix.lib, fftlibs),
         ])
-        oapp("--with-dft-flavor=atompaw+libxc")
+        oapp('--with-dft-flavor=atompaw+libxc')
 
         # LibXC library
+        libxc = spec['libxc:fortran']
         options.extend([
-            "with_libxc_incs=-I%s" % spec["libxc"].prefix.include,
+            'with_libxc_incs={0}'.format(libxc.cppflags),
-            "with_libxc_libs=-L%s -lxcf90 -lxc" % spec["libxc"].prefix.lib,
+            'with_libxc_libs={0}'.format(libxc.libs.ld_flags + ' -lm')
         ])
 
         # Netcdf4/HDF5
-        if "+hdf5" in spec:
+        if '+hdf5' in spec:
-            oapp("--with-trio-flavor=netcdf")
+            oapp('--with-trio-flavor=netcdf')
             # Since version 8, Abinit started to use netcdf4 + hdf5 and we have
-            # to link with -lhdf5_hl -lhdf5
+            # to link with the high level HDF5 library
-            hdf_libs = "-L%s -lhdf5_hl -lhdf5" % spec["hdf5"].prefix.lib
+            hdf5 = spec['hdf5:hl']
+            netcdff = spec['netcdf-fortran:shared']
             options.extend([
-                "--with-netcdf-incs=-I%s" % (
+                '--with-netcdf-incs={0}'.format(netcdff.cppflags),
-                    spec["netcdf-fortran"].prefix.include),
+                '--with-netcdf-libs={0}'.format(
-                "--with-netcdf-libs=-L%s -lnetcdff -lnetcdf %s" % (
+                    netcdff.libs.ld_flags + ' ' + hdf5.libs.ld_flags
-                    spec["netcdf-fortran"].prefix.lib, hdf_libs),
+                ),
             ])
         else:
             # In Spack we do our best to avoid building any internally provided
             # dependencies, such as netcdf3 in this case.
-            oapp("--with-trio-flavor=none")
+            oapp('--with-trio-flavor=none')
 
-        configure(*options)
+        return options
-        make()
 
-        # make("check")
+    def check(self):
-        # make("tests_in")
+        """This method is called after the build phase if tests have been
-        make("install")
+        explicitly activated by user. 
+        """
+        make('check')
+        make('tests_in')

var/spack/repos/builtin/packages/hdf5/package.py

@@ -70,23 +70,82 @@ class Hdf5(AutotoolsPackage):
     depends_on('szip', when='+szip')
     depends_on('zlib@1.1.2:')
 
-    @run_before('configure')
+    # According to ./configure --help thread-safe capabilities are:
-    def validate(self):
+    # "Not compatible with the high-level library, Fortran, or C++ wrappers."
-        """
+    # (taken from hdf5@1.10.0patch1)
-        Checks if incompatible variants have been activated at the same time
+    conflicts('+threadsafe', when='+cxx')
+    conflicts('+threadsafe', when='+fortran')
 
-        :param spec: spec of the package
+    @property
-        :raises RuntimeError: in case of inconsistencies
+    def libs(self):
+        """Hdf5 can be queried for the following parameters:
+        
+        - "hl": high-level interface
+        - "cxx": C++ APIs
+        - "fortran": fortran APIs
+        
+        :return: list of matching libraries
         """
+        query_parameters = self.spec.last_query.extra_parameters
+
+        shared = '+shared' in self.spec
+
+        # This map contains a translation from query_parameters
+        # to the libraries needed
+        query2libraries = {
+            tuple(): ['libhdf5'],
+            ('cxx', 'fortran', 'hl'): [
+                'libhdf5hl_fortran',
+                'libhdf5_hl_cpp',
+                'libhdf5_hl',
+                'libhdf5_fortran',
+                'libhdf5',
+            ],
+            ('cxx', 'hl'): [
+                'libhdf5_hl_cpp',
+                'libhdf5_hl',
+                'libhdf5',
+            ],
+            ('fortran', 'hl'): [
+                'libhdf5hl_fortran',
+                'libhdf5_hl',
+                'libhdf5_fortran',
+                'libhdf5',
+            ],
+            ('hl',): [
+                'libhdf5_hl',
+                'libhdf5',
+            ],
+            ('cxx', 'fortran'): [
+                'libhdf5_fortran',
+                'libhdf5_cpp',
+                'libhdf5',
+            ],
+            ('cxx',): [
+                'libhdf5_cpp',
+                'libhdf5',
+            ],
+            ('fortran',): [
+                'libhdf5_fortran',
+                'libhdf5',
+            ]
+        }
+
+        # Turn the query into the appropriate key
+        key = tuple(sorted(query_parameters))
+        libraries = query2libraries[key]
+
+        return find_libraries(
+            libraries, root=self.prefix, shared=shared, recurse=True
+        )
+
+    @run_before('configure')
+    def fortran_check(self):
         spec = self.spec
         if '+fortran' in spec and not self.compiler.fc:
             msg = 'cannot build a fortran variant without a fortran compiler'
             raise RuntimeError(msg)
 
-        if '+threadsafe' in spec and ('+cxx' in spec or '+fortran' in spec):
-            msg = 'cannot use variant +threadsafe with either +cxx or +fortran'
-            raise RuntimeError(msg)
-
     def configure_args(self):
         spec = self.spec
         # Handle compilation after spec validation
@@ -156,11 +215,9 @@ def configure_args(self):
 
         return ["--with-zlib=%s" % spec['zlib'].prefix] + extra_args
 
-    def configure(self, spec, prefix):
+    @run_after('configure')
-        # Run the default autotools package configure
+    def patch_postdeps(self):
-        super(Hdf5, self).configure(spec, prefix)
+        if '@:1.8.14' in self.spec:
-
-        if '@:1.8.14' in spec:
             # On Ubuntu14, HDF5 1.8.12 (and maybe other versions)
             # mysteriously end up with "-l -l" in the postdeps in the
             # libtool script.  Patch this by removing the spurious -l's.

var/spack/repos/builtin/packages/libxc/package.py

@@ -36,6 +36,33 @@ class Libxc(Package):
     version('2.2.2', 'd9f90a0d6e36df6c1312b6422280f2ec')
     version('2.2.1', '38dc3a067524baf4f8521d5bb1cd0b8f')
 
+    @property
+    def libs(self):
+        """Libxc can be queried for the following parameters:
+
+        - "static": returns the static library version of libxc
+            (by default the shared version is returned)
+
+        :return: list of matching libraries
+        """
+        query_parameters = self.spec.last_query.extra_parameters
+
+        libraries = ['libxc']
+
+        # Libxc installs both shared and static libraries.
+        # If a client ask for static explicitly then return
+        # the static libraries
+        shared = False if 'static' in query_parameters else True
+
+        # Libxc has a fortran90 interface: give clients the
+        # possibility to query for it
+        if 'fortran' in query_parameters:
+            libraries = ['libxcf90'] + libraries
+
+        return find_libraries(
+            libraries, root=self.prefix, shared=shared, recurse=True
+        )
+
     def install(self, spec, prefix):
         # Optimizations for the Intel compiler, suggested by CP2K
         optflags = '-O2'

var/spack/repos/builtin/packages/netcdf-fortran/package.py

@@ -35,3 +35,16 @@ class NetcdfFortran(AutotoolsPackage):
     version('4.4.3', 'bfd4ae23a34635b273d3eb0d91cbde9e')
 
     depends_on('netcdf')
+
+    @property
+    def libs(self):
+        libraries = ['libnetcdff']
+
+        # This package installs both shared and static libraries. Permit
+        # clients to query which one they want.
+        query_parameters = self.spec.last_query.extra_parameters
+        shared = 'shared' in query_parameters
+
+        return find_libraries(
+            libraries, root=self.prefix, shared=shared, recurse=True
+        )