espresso: fixed compilation for 6.1 (elpa) and added support for hdf5 (#4483)
* espresso: fixed compilation for 6.1 (elpa) and added support for hdf5 * espresso: addressed items in @davydden review * espresso: fixed behavior for espresso@:5.4.0
This commit is contained in:
Massimiliano Culpo
Adam J. Stewart
parent
df6d8d913b
commit
9defe2c1c2
@ -53,8 +53,11 @@ def url_for_version(self, version):
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# override default implementation which returns static lib
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@property
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def libs(self):
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libname = 'libelpa_openmp' if '+openmp' in self.spec else 'libelpa'
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return find_libraries(
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['libelpa'], root=self.prefix, shared=True, recurse=True
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libname, root=self.prefix, shared=True, recurse=True
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)
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build_directory = 'spack-build'
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@ -0,0 +1,42 @@
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diff -ruN LAXlib-orig/dspev_drv.f90 LAXlib/dspev_drv.f90
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--- a/LAXlib/dspev_drv.f90 2017-06-12 15:00:46.157372185 +0200
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+++ b/LAXlib/dspev_drv.f90 2017-06-12 15:01:19.937371580 +0200
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@@ -708,11 +708,11 @@
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#if defined(__ELPA_2016)
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! -> ELPA 2016.11.001_pre
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- ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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- success = solve_evp_real_1stage(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols, ortho_comm)
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+ !ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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+ !success = solve_evp_real_1stage(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols, ortho_comm)
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! -> ELPA 2016.05.003
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- !ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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- !success = solve_evp_real_1stage(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols)
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+ ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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+ success = solve_evp_real_1stage(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols)
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#elif defined(__ELPA_2015)
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ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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ierr = solve_evp_real(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols)
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diff -ruN LAXlib-orig/zhpev_drv.f90 LAXlib/zhpev_drv.f90
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--- a/LAXlib/zhpev_drv.f90 2017-06-12 15:00:46.157372185 +0200
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+++ b/LAXlib/zhpev_drv.f90 2017-06-12 15:02:09.309370696 +0200
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@@ -1519,13 +1519,13 @@
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#if defined(__ELPA_2016)
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! -> ELPA 2016.11.001_pre
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- ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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- success = solve_evp_complex_1stage_double(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &
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- mpi_comm_rows, mpi_comm_cols, ortho_comm)
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+ !ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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+ !success = solve_evp_complex_1stage_double(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &
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+ ! mpi_comm_rows, mpi_comm_cols, ortho_comm)
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! -> ELPA 2016.05.003
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- !ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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- !success = solve_evp_complex(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &
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- ! mpi_comm_rows, mpi_comm_cols)
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+ ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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+ success = solve_evp_complex(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &
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+ mpi_comm_rows, mpi_comm_cols)
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#elif defined(__ELPA_2015)
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ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
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ierr = solve_evp_complex(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &
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@ -22,16 +22,17 @@
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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import glob
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import os.path
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from spack import *
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import os
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from glob import glob
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class Espresso(Package):
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"""QE is an integrated suite of Open-Source computer codes for
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electronic-structure calculations and materials modeling at
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the nanoscale. It is based on density-functional theory, plane
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waves, and pseudopotentials.
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"""Quantum-ESPRESSO is an integrated suite of Open-Source computer codes
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for electronic-structure calculations and materials modeling at the
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nanoscale. It is based on density-functional theory, plane waves, and
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pseudopotentials.
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"""
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homepage = 'http://quantum-espresso.org'
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@ -55,34 +56,43 @@ class Espresso(Package):
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variant('scalapack', default=True, description='Enables scalapack support')
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variant('elpa', default=True, description='Uses elpa as an eigenvalue solver')
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# Support for HDF5 has been added starting in version 6.1.0 and is
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# still experimental, therefore we default to False for the variant
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variant('hdf5', default=False, description='Builds with HDF5 support')
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depends_on('blas')
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depends_on('lapack')
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depends_on('mpi', when='+mpi')
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depends_on('fftw~mpi', when='~mpi')
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depends_on('fftw+mpi', when='+mpi')
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# TODO : + mpi needed to avoid false dependencies installation
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depends_on('scalapack', when='+scalapack+mpi')
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depends_on('elpa@2016.11.001.pre', when='@6.1.0+elpa')
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depends_on('fftw+mpi', when='+mpi')
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depends_on('fftw~mpi', when='~mpi')
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depends_on('elpa+openmp', when='+elpa+openmp')
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depends_on('elpa~openmp', when='+elpa~openmp')
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depends_on('hdf5', when='+hdf5')
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patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.004')
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patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.003')
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# We can't ask for scalapack or elpa if we don't want MPI
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conflicts('+scalapack', when='~mpi')
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conflicts('+elpa', when='~mpi')
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# Elpa is formally supported by @:5.4.0, but QE configure searches
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# for it in the wrong folders (or tries to download it within
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# the build directory). Instead of patching Elpa to provide the
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# folder QE expects as a link, we issue a conflict here.
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conflicts('+elpa', when='@:5.4.0')
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conflicts('+hdf5', when='@:5.4.0')
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# Spurious problems running in parallel the Makefile
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# generated by the configure
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parallel = False
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def check_variants(self, spec):
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error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active'
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if '+scalapack' in spec and '~mpi' in spec:
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raise RuntimeError(error.format(variant='scalapack'))
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if '+elpa' in spec and ('~mpi' in spec or '~scalapack' in spec):
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raise RuntimeError(error.format(variant='elpa'))
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def install(self, spec, prefix):
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self.check_variants(spec)
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options = [
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'-prefix=%s' % (prefix.bin if spec.satisfies('@:5.4.0') else
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prefix)
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]
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prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
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options = ['-prefix={0}'.format(prefix_path)]
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if '+mpi' in spec:
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options.append('--enable-parallel')
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@ -91,38 +101,53 @@ def install(self, spec, prefix):
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options.append('--enable-openmp')
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if '+scalapack' in spec:
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options.append('--with-scalapack=yes')
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scalapack_option = 'intel' if '^intel-mkl' in spec else 'yes'
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options.append('--with-scalapack={0}'.format(scalapack_option))
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if '+elpa' in spec:
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if spec.satisfies('@:5.4.0'):
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options.append('--with-elpa=yes')
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else:
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options.extend([
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'--with-elpa-include={0}'.format(
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join_path(spec['elpa'].prefix,
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'include',
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'elpa-{0}'.format(str(spec['elpa'].version)),
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'modules')
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),
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'--with-elpa-lib={0}'.format(spec['elpa'].libs.joined())
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])
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# Spec for elpa
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elpa = spec['elpa']
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# Find where the Fortran module resides
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elpa_module = find(elpa.prefix, 'elpa.mod')
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# Compute the include directory from there: versions
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# of espresso prior to 6.1 requires -I in front of the directory
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elpa_include = '' if '@6.1:' in spec else '-I'
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elpa_include += os.path.dirname(elpa_module[0])
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options.extend([
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'--with-elpa-include={0}'.format(elpa_include),
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'--with-elpa-lib={0}'.format(elpa.libs[0])
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])
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if '+hdf5' in spec:
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options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix))
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# Add a list of directories to search
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search_list = []
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for dependency_spec in spec.dependencies():
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search_list.extend([dependency_spec.prefix.lib,
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dependency_spec.prefix.lib64])
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search_list.extend([
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dependency_spec.prefix.lib,
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dependency_spec.prefix.lib64
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])
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search_list = " ".join(search_list)
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options.append('LIBDIRS=%s' % search_list)
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options.append('F90=%s' % os.environ['FC'])
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options.extend([
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'LIBDIRS={0}'.format(search_list),
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'F90={0}'.format(env['SPACK_FC']),
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'CC={0}'.format(env['SPACK_CC'])
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])
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configure(*options)
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make('all')
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if spec.satisfies('platform=darwin'):
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if 'platform=darwin' in spec:
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mkdirp(prefix.bin)
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for filename in glob("bin/*.x"):
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for filename in glob.glob("bin/*.x"):
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install(filename, prefix.bin)
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else:
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make('install')
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