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-rw-r--r--var/spack/repos/builtin/packages/abinit/package.py229
-rw-r--r--var/spack/repos/builtin/packages/abinit/rm_march_settings_v9.patch44
2 files changed, 197 insertions, 76 deletions
diff --git a/var/spack/repos/builtin/packages/abinit/package.py b/var/spack/repos/builtin/packages/abinit/package.py
index 1cc464fb53..39be0efd34 100644
--- a/var/spack/repos/builtin/packages/abinit/package.py
+++ b/var/spack/repos/builtin/packages/abinit/package.py
@@ -30,6 +30,7 @@ class Abinit(AutotoolsPackage):
homepage = 'http://www.abinit.org'
url = 'https://www.abinit.org/sites/default/files/packages/abinit-8.6.3.tar.gz'
+ version('9.4.2', sha256='d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc')
version('8.10.3', sha256='ed626424b4472b93256622fbb9c7645fa3ffb693d4b444b07d488771ea7eaa75')
version('8.10.2', sha256='4ee2e0329497bf16a9b2719fe0536cc50c5d5a07c65e18edaf15ba02251cbb73')
version('8.8.2', sha256='15216703bd56a799a249a112b336d07d733627d3756487a4b1cb48ebb625c3e7')
@@ -44,26 +45,14 @@ class Abinit(AutotoolsPackage):
description='Enables OpenMP threads. Use threaded FFTW3')
variant('scalapack', default=False,
description='Enables scalapack support. Requires MPI')
- # variant('elpa', default=False,
- # 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.
- # For the time being, the default is netcdf3 and the internal fallbacks
- # FIXME: rename (trio?) and use multivalued variants to cover
- # --with-trio-flavor={netcdf, none}
- # Note that Abinit@8: does not support etsf_io anymore because it is not
- # compatible with HDF5 and MPI-IO
- variant('hdf5', default=False,
- description='Enables HDF5+Netcdf4 with MPI. WARNING: experimental')
variant('wannier90', default=False,
description='Enables the Wannier90 library')
+ variant('libxml2', default=False,
+ description='Enable libxml2 support, used by multibinit')
# Add dependencies
- # currently one cannot forward options to virtual packages, see #1712.
- # depends_on('blas', when='~openmp')
- # depends_on('blas+openmp', when='+openmp')
+ depends_on('atompaw')
depends_on('blas')
depends_on('lapack')
@@ -72,29 +61,53 @@ class Abinit(AutotoolsPackage):
depends_on('scalapack', when='+scalapack+mpi')
- # depends_on('elpa~openmp', when='+elpa+mpi~openmp')
- # depends_on('elpa+openmp', when='+elpa+mpi+openmp')
+ depends_on('fftw-api')
- depends_on('fftw precision=float,double')
- depends_on('fftw~openmp', when='~openmp')
- depends_on('fftw+openmp', when='+openmp')
+ depends_on('netcdf-fortran')
+ depends_on('netcdf-c+mpi', when='+mpi')
+ depends_on('netcdf-c~mpi', when='~mpi')
+ depends_on('hdf5+mpi', when='+mpi')
+ depends_on('hdf5~mpi', when='~mpi')
+ depends_on("wannier90+shared", when='+wannier90+mpi')
- depends_on('netcdf-fortran', when='+hdf5')
- depends_on('hdf5+mpi', when='+mpi+hdf5') # required for NetCDF-4 support
+ # constrain libxc version
+ depends_on('libxc')
+ depends_on('libxc@:2', when='@:8')
- # pin libxc version
- depends_on("libxc@2.2.2")
+ # libxml2
+ depends_on('libxml2', when='@9:')
# Cannot ask for +scalapack if it does not depend on MPI
conflicts('+scalapack', when='~mpi')
- depends_on("wannier90+shared", when='+wannier90')
-
- # Elpa is a substitute for scalapack and needs mpi
- # conflicts('+elpa', when='~mpi')
- # conflicts('+elpa', when='+scalapack')
-
- patch('rm_march_settings.patch')
+ # Cannot ask for +wannier90 if it does not depend on MPI
+ conflicts('+wannier90', when='~mpi')
+
+ # libxml2 needs version 9 and above
+ conflicts('+libxml2', when='@:8')
+
+ conflicts('%gcc@7:', when='@:8.8')
+ conflicts('%gcc@9:', when='@:8.10')
+
+ # need openmp threading for abinit+openmp
+ # TODO: The logic here can be reversed with the new concretizer. Instead of
+ # using `conflicts`, `depends_on` could be used instead.
+ mkl_message = 'Need to set dependent variant to threads=openmp'
+ conflicts('+openmp',
+ when='^fftw~openmp',
+ msg='Need to request fftw +openmp')
+ conflicts('+openmp',
+ when='^intel-mkl threads=none',
+ msg=mkl_message)
+ conflicts('+openmp',
+ when='^intel-mkl threads=tbb',
+ msg=mkl_message)
+ conflicts('+openmp',
+ when='^intel-parallel-studio +mkl threads=none',
+ msg=mkl_message)
+
+ patch('rm_march_settings.patch', when='@:8')
+ patch('rm_march_settings_v9.patch', when='@9:')
# Fix detection of Fujitsu compiler
# Fix configure not to collect the option that causes an error
@@ -106,75 +119,138 @@ class Abinit(AutotoolsPackage):
spec = self.spec
options = []
+ options += self.with_or_without('libxml2')
+
oapp = options.append
if '+wannier90' in spec:
- oapp('--with-wannier90-libs=-L{0}'
- .format(spec['wannier90'].prefix.lib + ' -lwannier -lm'))
- oapp('--with-wannier90-incs=-I{0}'
- .format(spec['wannier90'].prefix.modules))
- oapp('--with-wannier90-bins={0}'
- .format(spec['wannier90'].prefix.bin))
- oapp('--enable-connectors')
- oapp('--with-dft-flavor=wannier90')
+ if '@:8' in spec:
+ oapp('--with-wannier90-libs=-L{0}'
+ .format(spec['wannier90'].prefix.lib + ' -lwannier -lm'))
+ oapp('--with-wannier90-incs=-I{0}'
+ .format(spec['wannier90'].prefix.modules))
+ oapp('--with-wannier90-bins={0}'
+ .format(spec['wannier90'].prefix.bin))
+ oapp('--enable-connectors')
+ oapp('--with-dft-flavor=atompaw+libxc+wannier90')
+ else:
+ options.extend([
+ 'WANNIER90_CPPFLAGS=-I{0}'.format(
+ spec['wannier90'].prefix.modules),
+ 'WANNIER90_LIBS=-L{0} {1}'.format(
+ spec['wannier90'].prefix.lib, '-lwannier'),
+ ])
+ else:
+ if '@:8' in spec:
+ oapp('--with-dft-flavor=atompaw+libxc')
+ else:
+ '--without-wannier90',
if '+mpi' in spec:
+ oapp('CC={0}'.format(spec['mpi'].mpicc))
+ oapp('CXX={0}'.format(spec['mpi'].mpicxx))
+ oapp('FC={0}'.format(spec['mpi'].mpifc))
+
# MPI version:
# let the configure script auto-detect MPI support from mpi_prefix
- oapp('--enable-mpi=yes')
- if self.spec.satisfies('%fj'):
- oapp('CC={0}'.format(spec['mpi'].mpicc))
- oapp('CXX={0}'.format(spec['mpi'].mpicxx))
- oapp('FC={0}'.format(spec['mpi'].mpifc))
+ if '@:8' in spec:
+ oapp('--enable-mpi=yes')
else:
- oapp('--with-mpi-prefix={0}'.format(spec['mpi'].prefix))
- oapp('--enable-mpi-io=yes')
- oapp('MPIFC={0}'.format(spec['mpi'].mpifc))
- if '~wannier90' in spec:
- oapp('--with-dft-flavor=atompaw+libxc')
+ oapp('--with-mpi')
+ else:
+ if '@:8' in spec:
+ oapp('--enable-mpi=no')
+ else:
+ oapp('--without-mpi')
# Activate OpenMP in Abinit Fortran code.
if '+openmp' in spec:
oapp('--enable-openmp=yes')
+ else:
+ oapp('--enable-openmp=no')
# BLAS/LAPACK/SCALAPACK-ELPA
linalg = spec['lapack'].libs + spec['blas'].libs
+ if '^mkl' in spec:
+ linalg_flavor = 'mkl'
+ elif '@9:' in spec and '^openblas' in spec:
+ linalg_flavor = 'openblas'
+ else:
+ linalg_flavor = 'custom'
+
if '+scalapack' in spec:
- oapp('--with-linalg-flavor=custom+scalapack')
linalg = spec['scalapack'].libs + linalg
+ if '@:8' in spec:
+ linalg_flavor = 'scalapack+{0}'.format(linalg_flavor)
- # elif '+elpa' in spec:
+ if '@:8' in spec:
+ oapp('--with-linalg-libs={0}'.format(linalg.ld_flags))
else:
- oapp('--with-linalg-flavor=custom')
-
- oapp('--with-linalg-libs={0}'.format(linalg.ld_flags))
-
- # FFTW3: use sequential or threaded version if +openmp
- fftflavor, fftlibs = 'fftw3', '-lfftw3 -lfftw3f'
- if '+openmp' in spec:
- fftflavor = 'fftw3-threads'
- fftlibs = '-lfftw3_omp -lfftw3 -lfftw3f'
-
- options.extend([
- '--with-fft-flavor=%s' % fftflavor,
- '--with-fft-incs=-I%s' % spec['fftw'].prefix.include,
- '--with-fft-libs=-L%s %s' % (spec['fftw'].prefix.lib, fftlibs),
- ])
+ oapp('LINALG_LIBS={0}'.format(linalg.ld_flags))
+
+ oapp('--with-linalg-flavor={0}'.format(linalg_flavor))
+
+ # FFTW3: use sequential from fftw3 or MKL
+ if '@:8' in spec:
+ if '+openmp' in spec:
+ fftflavor, fftlibs = 'fftw3-threads', '-lfftw3_omp -lfftw3 -lfftw3f'
+ options.extend([
+ '--with-fft-incs={0}'.format(spec['fftw'].headers.cpp_flags),
+ '--with-fft-libs=-L{0} {1}'.format(
+ spec['fftw'].prefix.lib, fftlibs),
+ ])
+ else:
+ oapp('--with-fft-incs={0}'.format(spec['fftw-api'].headers.cpp_flags))
+ if '^mkl' in spec:
+ fftflavor = 'dfti'
+ oapp('--with-fft-libs={0}'.format(spec['fftw-api'].libs.ld_flags))
+ elif '^fftw' in spec:
+ fftflavor, fftlibs = 'fftw3', '-lfftw3 -lfftw3f'
+ oapp('--with-fft-libs=-L{0} {1}'.format(
+ spec['fftw-api'].prefix.lib, fftlibs))
+ else:
+ if '+openmp' in spec:
+ fftflavor, fftlibs = 'fftw3-threads', '-lfftw3_omp -lfftw3 -lfftw3f'
+ options.extend([
+ 'FFTW3_CPPFLAGS={0}'.format(spec['fftw'].headers.cpp_flags),
+ 'FFTW3_LIBS=-L{0} {1}'.format(
+ spec['fftw'].prefix.lib, fftlibs),
+ ])
+ else:
+ if '^mkl' in spec:
+ fftflavor = 'dfti'
+ options.extend([
+ 'FFT_CPPFLAGS={0}'.format(spec['fftw-api'].headers.cpp_flags),
+ 'FFT_LIBs={0}'.format(spec['fftw-api'].libs.ld_flags),
+ ])
+ elif '^fftw' in spec:
+ fftflavor, fftlibs = 'fftw3', '-lfftw3 -lfftw3f'
+ options.extend([
+ 'FFTW3_CPPFLAGS={0}'.format(spec['fftw-api'].headers.cpp_flags),
+ 'FFTW3_LIBS=-L{0} {1}'.format(
+ spec['fftw-api'].prefix.lib, fftlibs),
+ ])
+
+ oapp('--with-fft-flavor={0}'.format(fftflavor))
# LibXC library
libxc = spec['libxc:fortran']
- options.extend([
- 'with_libxc_incs={0}'.format(libxc.headers.cpp_flags),
- 'with_libxc_libs={0}'.format(libxc.libs.ld_flags + ' -lm')
- ])
+ if '@:8' in spec:
+ options.extend([
+ '--with-libxc-incs={0}'.format(libxc.headers.cpp_flags),
+ '--with-libxc-libs={0}'.format(libxc.libs.ld_flags + ' -lm')
+ ])
+ else:
+ oapp('--with-libxc={0}'.format(libxc.prefix))
# Netcdf4/HDF5
- if '+hdf5' in spec:
+ hdf5 = spec['hdf5:hl']
+ netcdfc = spec['netcdf-c']
+ netcdff = spec['netcdf-fortran:shared']
+ if '@:8' in spec:
oapp('--with-trio-flavor=netcdf')
# Since version 8, Abinit started to use netcdf4 + hdf5 and we have
# to link with the high level HDF5 library
- hdf5 = spec['hdf5:hl']
- netcdff = spec['netcdf-fortran:shared']
options.extend([
'--with-netcdf-incs={0}'.format(netcdff.headers.cpp_flags),
'--with-netcdf-libs={0}'.format(
@@ -182,9 +258,10 @@ class Abinit(AutotoolsPackage):
),
])
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')
+ options.extend([
+ '--with-netcdf={0}'.format(netcdfc.prefix),
+ '--with-netcdf-fortran={0}'.format(netcdff.prefix),
+ ])
if self.spec.satisfies('%fj'):
oapp('FCFLAGS_MODDIR=-M{0}'.format(join_path(
diff --git a/var/spack/repos/builtin/packages/abinit/rm_march_settings_v9.patch b/var/spack/repos/builtin/packages/abinit/rm_march_settings_v9.patch
new file mode 100644
index 0000000000..c876e7c769
--- /dev/null
+++ b/var/spack/repos/builtin/packages/abinit/rm_march_settings_v9.patch
@@ -0,0 +1,44 @@
+--- a/configure 2021-04-30 04:25:20.000000000 -0500
++++ b/configure 2021-05-14 17:34:11.666320745 -0500
+@@ -16794,11 +16794,11 @@
+ ;;
+ standard)
+ abi_optim_flavor_opt="standard"
+- CFLAGS_OPTIM="-O2 -mtune=native -march=native"
++ CFLAGS_OPTIM="-O2"
+ ;;
+ aggressive)
+ abi_optim_flavor_opt="aggressive"
+- CFLAGS_OPTIM="-O3 -mtune=native -march=native"
++ CFLAGS_OPTIM="-O3"
+ ;;
+ esac # [case: abi_optim_flavor, indent: 2, item: True]
+ ;;
+@@ -16947,11 +16947,11 @@
+ ;;
+ standard)
+ abi_optim_flavor_opt="standard"
+- CXXFLAGS_OPTIM="-O2 -mtune=native -march=native"
++ CXXFLAGS_OPTIM="-O2"
+ ;;
+ aggressive)
+ abi_optim_flavor_opt="aggressive"
+- CXXFLAGS_OPTIM="-O3 -mtune=native -march=native"
++ CXXFLAGS_OPTIM="-O3"
+ ;;
+ esac # [case: abi_optim_flavor, indent: 2, item: True]
+ ;;
+@@ -17100,11 +17100,11 @@
+ ;;
+ standard)
+ abi_optim_flavor_opt="standard"
+- FCFLAGS_OPTIM="-O2 -mtune=native -march=native"
++ FCFLAGS_OPTIM="-O2"
+ ;;
+ aggressive)
+ abi_optim_flavor_opt="aggressive"
+- FCFLAGS_OPTIM="-O3 -mtune=native -march=native -funroll-loops -faggressive-function-elimination"
++ FCFLAGS_OPTIM="-O3 -funroll-loops -faggressive-function-elimination"
+ ;;
+ esac # [case: abi_optim_flavor, indent: 2, item: True]
+ ;;
generated by cgit v1.2.3-70-g09d2 (git 2.46.0) at 2024-11-09 20:20:20 +0000