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 2017-06-13 17:22:12 +02:00 committed by Adam J. Stewart
parent df6d8d913b
commit 9defe2c1c2
3 changed files with 113 additions and 43 deletions

View File

@ -53,8 +53,11 @@ def url_for_version(self, version):
# override default implementation which returns static lib # override default implementation which returns static lib
@property @property
def libs(self): def libs(self):
libname = 'libelpa_openmp' if '+openmp' in self.spec else 'libelpa'
return find_libraries( return find_libraries(
['libelpa'], root=self.prefix, shared=True, recurse=True libname, root=self.prefix, shared=True, recurse=True
) )
build_directory = 'spack-build' build_directory = 'spack-build'

View File

@ -0,0 +1,42 @@
diff -ruN LAXlib-orig/dspev_drv.f90 LAXlib/dspev_drv.f90
--- a/LAXlib/dspev_drv.f90 2017-06-12 15:00:46.157372185 +0200
+++ b/LAXlib/dspev_drv.f90 2017-06-12 15:01:19.937371580 +0200
@@ -708,11 +708,11 @@
#if defined(__ELPA_2016)
! -> ELPA 2016.11.001_pre
- ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
- success = solve_evp_real_1stage(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols, ortho_comm)
+ !ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+ !success = solve_evp_real_1stage(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols, ortho_comm)
! -> ELPA 2016.05.003
- !ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
- !success = solve_evp_real_1stage(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols)
+ ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+ success = solve_evp_real_1stage(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols)
#elif defined(__ELPA_2015)
ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
ierr = solve_evp_real(n, n, s, lds, w, vv, lds,SIZE(s,2),nb ,mpi_comm_rows, mpi_comm_cols)
diff -ruN LAXlib-orig/zhpev_drv.f90 LAXlib/zhpev_drv.f90
--- a/LAXlib/zhpev_drv.f90 2017-06-12 15:00:46.157372185 +0200
+++ b/LAXlib/zhpev_drv.f90 2017-06-12 15:02:09.309370696 +0200
@@ -1519,13 +1519,13 @@
#if defined(__ELPA_2016)
! -> ELPA 2016.11.001_pre
- ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
- success = solve_evp_complex_1stage_double(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &
- mpi_comm_rows, mpi_comm_cols, ortho_comm)
+ !ierr = elpa_get_communicators(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+ !success = solve_evp_complex_1stage_double(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &
+ ! mpi_comm_rows, mpi_comm_cols, ortho_comm)
! -> ELPA 2016.05.003
- !ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
- !success = solve_evp_complex(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &
- ! mpi_comm_rows, mpi_comm_cols)
+ ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
+ success = solve_evp_complex(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &
+ mpi_comm_rows, mpi_comm_cols)
#elif defined(__ELPA_2015)
ierr = get_elpa_row_col_comms(ortho_comm, my_prow, my_pcol,mpi_comm_rows, mpi_comm_cols)
ierr = solve_evp_complex(n, n, h, size(h,1), w, v, size(h,1), size(h,2), nb, &

View File

@ -22,16 +22,17 @@
# License along with this program; if not, write to the Free Software # License along with this program; if not, write to the Free Software
# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
############################################################################## ##############################################################################
import glob
import os.path
from spack import * from spack import *
import os
from glob import glob
class Espresso(Package): class Espresso(Package):
"""QE is an integrated suite of Open-Source computer codes for """Quantum-ESPRESSO is an integrated suite of Open-Source computer codes
electronic-structure calculations and materials modeling at for electronic-structure calculations and materials modeling at the
the nanoscale. It is based on density-functional theory, plane nanoscale. It is based on density-functional theory, plane waves, and
waves, and pseudopotentials. pseudopotentials.
""" """
homepage = 'http://quantum-espresso.org' homepage = 'http://quantum-espresso.org'
@ -55,34 +56,43 @@ class Espresso(Package):
variant('scalapack', default=True, description='Enables scalapack support') variant('scalapack', default=True, description='Enables scalapack support')
variant('elpa', default=True, description='Uses elpa as an eigenvalue solver') variant('elpa', default=True, description='Uses elpa as an eigenvalue solver')
# Support for HDF5 has been added starting in version 6.1.0 and is
# still experimental, therefore we default to False for the variant
variant('hdf5', default=False, description='Builds with HDF5 support')
depends_on('blas') depends_on('blas')
depends_on('lapack') depends_on('lapack')
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
depends_on('fftw~mpi', when='~mpi')
depends_on('fftw+mpi', when='+mpi')
# TODO : + mpi needed to avoid false dependencies installation
depends_on('scalapack', when='+scalapack+mpi') depends_on('scalapack', when='+scalapack+mpi')
depends_on('elpa@2016.11.001.pre', when='@6.1.0+elpa')
depends_on('fftw+mpi', when='+mpi')
depends_on('fftw~mpi', when='~mpi')
depends_on('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp')
depends_on('hdf5', when='+hdf5')
patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.004')
patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.003')
# We can't ask for scalapack or elpa if we don't want MPI
conflicts('+scalapack', when='~mpi')
conflicts('+elpa', when='~mpi')
# Elpa is formally supported by @:5.4.0, but QE configure searches
# for it in the wrong folders (or tries to download it within
# the build directory). Instead of patching Elpa to provide the
# folder QE expects as a link, we issue a conflict here.
conflicts('+elpa', when='@:5.4.0')
conflicts('+hdf5', when='@:5.4.0')
# Spurious problems running in parallel the Makefile # Spurious problems running in parallel the Makefile
# generated by the configure # generated by the configure
parallel = False parallel = False
def check_variants(self, spec):
error = 'you cannot ask for \'+{variant}\' when \'+mpi\' is not active'
if '+scalapack' in spec and '~mpi' in spec:
raise RuntimeError(error.format(variant='scalapack'))
if '+elpa' in spec and ('~mpi' in spec or '~scalapack' in spec):
raise RuntimeError(error.format(variant='elpa'))
def install(self, spec, prefix): def install(self, spec, prefix):
self.check_variants(spec)
options = [ prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
'-prefix=%s' % (prefix.bin if spec.satisfies('@:5.4.0') else options = ['-prefix={0}'.format(prefix_path)]
prefix)
]
if '+mpi' in spec: if '+mpi' in spec:
options.append('--enable-parallel') options.append('--enable-parallel')
@ -91,38 +101,53 @@ def install(self, spec, prefix):
options.append('--enable-openmp') options.append('--enable-openmp')
if '+scalapack' in spec: if '+scalapack' in spec:
options.append('--with-scalapack=yes') scalapack_option = 'intel' if '^intel-mkl' in spec else 'yes'
options.append('--with-scalapack={0}'.format(scalapack_option))
if '+elpa' in spec: if '+elpa' in spec:
if spec.satisfies('@:5.4.0'):
options.append('--with-elpa=yes') # Spec for elpa
else: elpa = spec['elpa']
options.extend([
'--with-elpa-include={0}'.format( # Find where the Fortran module resides
join_path(spec['elpa'].prefix, elpa_module = find(elpa.prefix, 'elpa.mod')
'include',
'elpa-{0}'.format(str(spec['elpa'].version)), # Compute the include directory from there: versions
'modules') # of espresso prior to 6.1 requires -I in front of the directory
), elpa_include = '' if '@6.1:' in spec else '-I'
'--with-elpa-lib={0}'.format(spec['elpa'].libs.joined()) elpa_include += os.path.dirname(elpa_module[0])
])
options.extend([
'--with-elpa-include={0}'.format(elpa_include),
'--with-elpa-lib={0}'.format(elpa.libs[0])
])
if '+hdf5' in spec:
options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix))
# Add a list of directories to search # Add a list of directories to search
search_list = [] search_list = []
for dependency_spec in spec.dependencies(): for dependency_spec in spec.dependencies():
search_list.extend([dependency_spec.prefix.lib, search_list.extend([
dependency_spec.prefix.lib64]) dependency_spec.prefix.lib,
dependency_spec.prefix.lib64
])
search_list = " ".join(search_list) search_list = " ".join(search_list)
options.append('LIBDIRS=%s' % search_list)
options.append('F90=%s' % os.environ['FC']) options.extend([
'LIBDIRS={0}'.format(search_list),
'F90={0}'.format(env['SPACK_FC']),
'CC={0}'.format(env['SPACK_CC'])
])
configure(*options) configure(*options)
make('all') make('all')
if spec.satisfies('platform=darwin'): if 'platform=darwin' in spec:
mkdirp(prefix.bin) mkdirp(prefix.bin)
for filename in glob("bin/*.x"): for filename in glob.glob("bin/*.x"):
install(filename, prefix.bin) install(filename, prefix.bin)
else: else:
make('install') make('install')