mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
new file: c/CheMPS2/CheMPS2-1.8.9-intel-2020b.eb
new file: f/FFTW/FFTW-3.3.8-iccifort-2020.4.304.eb new file: g/GSL/GSL-2.6-iccifort-2020.4.304.eb new file: g/GlobalArrays/GlobalArrays-5.8-intel-2020b.eb new file: h/hipify-clang/hipify-clang-4.2.0-gcccuda-2020b.eb new file: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb modified: n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2.eb new file: o/OpenMolcas/OpenMolcas-21.06-intel-2020b-Python-3.8.6.eb new file: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-VASPsol-karolina.eb
This commit is contained in:
Jakub Kropacek
easybuild
parent
05b82d372a
commit
21b441f484
36
c/CheMPS2/CheMPS2-1.8.9-intel-2020b.eb
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36
c/CheMPS2/CheMPS2-1.8.9-intel-2020b.eb
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@ -0,0 +1,36 @@
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# IT4Innovations
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# LK 2020
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easyblock = 'CMakeMake'
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name = 'CheMPS2'
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version = '1.8.9'
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homepage = 'https://github.com/SebWouters/CheMPS2'
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description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
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density matrix renormalization group (DMRG) for ab initio quantum chemistry."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
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sources = ['v%(version)s.tar.gz']
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builddependencies = [
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('CMake', '3.18.4', '', True)
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]
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dependencies = [
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('HDF5', '1.10.6', '-parallel')
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]
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pretestopts = 'export OMP_NUM_THREADS=1 && '
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#runtest = 'test'
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separate_build_dir = True
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sanity_check_paths = {
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'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
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'dirs': ['include/chemps2']
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}
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moduleclass = 'chem'
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28
f/FFTW/FFTW-3.3.8-iccifort-2020.4.304.eb
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28
f/FFTW/FFTW-3.3.8-iccifort-2020.4.304.eb
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@ -0,0 +1,28 @@
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# IT4Innovations 2020
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name = 'FFTW'
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version = '3.3.8'
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homepage = 'http://www.fftw.org'
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description = """FFTW is a C subroutine library for local_computing the discrete Fourier transform (DFT)
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in one or more dimensions, of arbitrary input size, and of both real and local_complex data."""
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toolchain = {'name': 'iccifort', 'version': '2020.4.304'}
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toolchainopts = {'pic': True}
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source_urls = [homepage]
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sources = [SOURCELOWER_TAR_GZ]
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patches = [
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'FFTW-3.3.8_fix-icc-no-gcc.patch',
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]
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# no quad precision, requires GCC v4.6 or higher
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# see also
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# http://www.fftw.org/doc/Extended-and-quadruple-precision-in-Fortran.html
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with_quad_prec = False
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# local_compilation fails when configuring with --enable-avx-128-fma, Intel local_compilers do not support FMA4 instructions
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use_fma4 = False
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runtest = 'check'
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moduleclass = 'numlib'
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27
g/GSL/GSL-2.6-iccifort-2020.4.304.eb
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27
g/GSL/GSL-2.6-iccifort-2020.4.304.eb
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@ -0,0 +1,27 @@
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# build for Octopus
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# https://support.it4i.cz/Ticket/Display.html?id=31347
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easyblock = 'ConfigureMake'
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name = 'GSL'
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version = '2.6'
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homepage = 'https://www.gnu.org/software/gsl/'
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description = """The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers.
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The library provides a wide range of mathematical routines such as random number generators, special functions
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and least-squares fitting."""
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toolchain = {'name': 'iccifort', 'version': '2020.4.304'}
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toolchainopts = {'unroll': True, 'pic': True}
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source_urls = [GNU_SOURCE]
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['b782339fc7a38fe17689cb39966c4d821236c28018b6593ddb6fd59ee40786a8']
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sanity_check_paths = {
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'files': ['bin/%s' % x for x in ['gsl-config', 'gsl-histogram', 'gsl-randist']] +
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['include/gsl/gsl_types.h'] +
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['lib/lib%s.%s' % (x, SHLIB_EXT) for x in ['gsl', 'gslcblas']],
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'dirs': [],
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}
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moduleclass = 'numlib'
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32
g/GlobalArrays/GlobalArrays-5.8-intel-2020b.eb
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32
g/GlobalArrays/GlobalArrays-5.8-intel-2020b.eb
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# IT4Innovations
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# LK 2021
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easyblock = 'ConfigureMake'
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name = 'GlobalArrays'
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version = '5.8'
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homepage = 'https://hpc.pnl.gov/globalarrays'
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description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model"
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toolchain = {'name': 'intel', 'version': '2020b'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/GlobalArrays/ga/releases/download/']
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sources = ['v%(version)s/ga-%(version)s.tar.gz']
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checksums = ['64df7d1ea4053d24d84ca361e67a6f51c7b17ed7d626cb18a9fbc759f4a078ac']
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configopts = ' --with-mpi --enable-i8'
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configopts += ' --with-blas8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_intel_ilp64"'
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configopts += ' --with-scalapack8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_scalapack_ilp64"'
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# select armci network as (Comex) MPI-1 two-sided
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configopts += ' --with-mpi-ts'
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sanity_check_paths = {
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'files': ['bin/adjust.x', 'bin/collisions.x', 'bin/ga-config', 'lib/libarmci.a',
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'lib/libcomex.a', 'lib/libga.a'],
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'dirs': ['include'],
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}
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moduleclass = 'lib'
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58
h/hipify-clang/hipify-clang-4.2.0-gcccuda-2020b.eb
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58
h/hipify-clang/hipify-clang-4.2.0-gcccuda-2020b.eb
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@ -0,0 +1,58 @@
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# IT$innovations
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# LK 2021
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easyblock = 'CMakeMake'
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name = 'hipify-clang'
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version = '4.2.0'
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homepage = 'https://github.com/ROCm-Developer-Tools/HIPIFY'
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description = """Hipify-clang is a clang-based tool for translating CUDA
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sources into HIP sources. It translates CUDA source into an abstract syntax
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tree, which is traversed by transformation matchers. After applying all the
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matchers, the output HIP source is produced."""
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toolchain = {'name': 'gcccuda', 'version': '2020b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'optarch': 'march=core-avx2', 'opt': '03'}
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source_urls = ['https://github.com/ROCm-Developer-Tools/HIPIFY/archive/refs/tags/']
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sources = ['rocm-%(version)s.tar.gz']
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checksums = ['afdc82ae00e14e8e742be6cd47d8fb120d18fc52fe96cba8d8ac4c56176a432e']
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builddependencies = [
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('CMake', '3.18.4'),
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('zlib', '1.2.11'),
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]
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dependencies = [
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('Clang', '11.0.1'),
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('cuDNN', '8.2.1.32', '-CUDA-11.3.1', True),
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# ('Python', '3.8.6'),
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]
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# NOTE: The following configuration options are needed if building with tests
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# (as activated by 'runtest' below), for these to work the above commented
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# dependencies need to be uncommented. Currently testing is disabled due to a
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# lack of 'llvm-lit'.
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#configopts = '-DHIPIFY_CLANG_TESTS=1'
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#configopts += ' -DCUDA_TOOLKIT_ROOT_DIR=$EBROOTCUDA'
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#configopts += ' -DCUDA_DNN_ROOT_DIR=$EBROOTCUDNN'
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#configopts += ' -DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python'
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# runtest = 'test-hipify'
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# For some reason the executable is not placed in 'bin'
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postinstallcmds = [
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'mv %(installdir)s/%(namelower)s %(installdir)s/bin/.'
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]
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sanity_check_commands = [('hipify-clang', '--version')]
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sanity_check_paths = {
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'files': ['bin/%(namelower)s'],
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'dirs': ['include'],
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}
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moduleclass = 'devel'
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63
n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb
Normal file
63
n/NWChem/NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb
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# IT4Innovations 2021
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# JK
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# rucni kompilace - viz https://github.com/nwchemgit/nwchem/blob/master/INSTALL
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# src/:
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# sed -i "s|-xHost|-core-avx2|g" config/makefile-legacy.h
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# sed -i "s|-xHost|-core-avx2|g" config/makefile.h
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# make nwchem_config NWCHEM_MODULES="all python"
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# make USE_INTERNALBLAS=y USE_MPI=y
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#
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# zkopirovat data:
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# cp bin/nwchem -> bin slozka
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# cp -r src/basis/libraries -> data slozka
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# cp -r src/data/* -> data slozka
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# cp -r src/nwpw/libraryps -> data slozka
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# eb NWChem-7.0.2-intel-2020a-Python-3.8.2-karolina.eb --module-only
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name = 'NWChem'
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version = '7.0.2'
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versionsuffix = '-Python-%(pyver)s-karolina'
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homepage = 'http://www.nwchem-sw.org'
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description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
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their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
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parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
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NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
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combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
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and relativity."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'i8': True, 'optarch':'march=core-avx2'}
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source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
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sources = ['v%(version)s-release.tar.gz']
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patches = [
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'NWChem_fix-date.patch',
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# 'NWChem-7.0.0_external-ga-peigs-flag.patch',
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]
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dependencies = [
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# ('GlobalArrays', '5.7.2'),
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('Python', '3.8.2', '-GCCcore-9.3.0', True),
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('OpenMPI', '4.1.1', '-GCC-10.3.0', True)
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]
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preconfigopts = ' export NWCHEM_TOP=%(builddir)s/nwchem-%(version)s-release && '
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preconfigopts += ' touch $NWCHEM_TOP/src/config/nwchem_config.h && '
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preconfigopts += ' sed -i "s|-xHost|-core-avx2|g" $NWCHEM_TOP/src/config/makefile-legacy.h && '
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preconfigopts += 'sed -i "s|-xHost|-core-avx2|g" $NWCHEM_TOP/src/config/makefile.h && '
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preconfigopts += ' make -C "/home/opr0019/.local/easybuild/build/NWChem/7.0.2/intel-2020a-Python-3.8.2/nwchem-7.0.2-release/src" nwchem_config NWCHEM_MODULES="all python" && '
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configopts = ' USE_INTERNALBLAS=yes USE_MPI=yes '
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buildopts = ' USE_INTERNALBLAS=yes USE_MPI=yes '
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modules = 'all python'
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moduleclass = 'chem'
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# rucni kompilace
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# src/:
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# sed -i "s|-xHost|-core-avx2|g" config/makefile-legacy.h
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# sed -i "s|-xHost|-core-avx2|g" config/makefile.h
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# make nwchem_config NWCHEM_MODULES="all python"
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# make USE_INTERNALBLAS=y USE_MPI=y
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@ -14,7 +14,7 @@ description = """NWChem aims to provide its users with computational chemistry t
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and relativity."""
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||||
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toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
toolchainopts = {'i8': True}
|
||||
toolchainopts = {'i8': True, 'optarch':'march=core-avx2'}
|
||||
|
||||
source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
|
||||
sources = ['v%(version)s-release.tar.gz']
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||||
|
||||
61
o/OpenMolcas/OpenMolcas-21.06-intel-2020b-Python-3.8.6.eb
Normal file
61
o/OpenMolcas/OpenMolcas-21.06-intel-2020b-Python-3.8.6.eb
Normal file
@ -0,0 +1,61 @@
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# IT4Innovations
|
||||
# LK 2021
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
name = 'OpenMolcas'
|
||||
version = '21.06'
|
||||
versionsuffix = '-Python-3.8.6'
|
||||
|
||||
homepage = "https://gitlab.com/Molcas/OpenMolcas"
|
||||
description = "OpenMolcas is a quantum chemistry software package"
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020b'}
|
||||
import os
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||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
|
||||
else:
|
||||
toolchainopts = {'usempi': True}
|
||||
|
||||
source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
|
||||
sources = ["OpenMolcas-v%(version)s.tar.gz"]
|
||||
|
||||
patches = ['OpenMolcas-21.06_mcpdft_deps.patch']
|
||||
checksums = [
|
||||
'54cf989c1e0fcb7e8927f0c64fe356b300bf3537e4868356eea47105a8a06e3a', # OpenMolcas-v21.06.tar.gz
|
||||
'708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a', # OpenMolcas-21.06_mcpdft_deps.patch
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('GlobalArrays', '5.8'),
|
||||
('HDF5', '1.10.6', '-parallel'),
|
||||
('Python', '3.8.6', ''),
|
||||
('CheMPS2', '1.8.9'),
|
||||
]
|
||||
|
||||
builddependencies = [('CMake', '3.18.4', '', True)]
|
||||
|
||||
separate_build_dir = True
|
||||
|
||||
preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
|
||||
configopts = '-DLINALG=MKL -DMKLROOT=$EBROOTIMKL/mkl -DMPI=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON '
|
||||
configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin'
|
||||
|
||||
modextravars = {
|
||||
'MOLCAS': '%(installdir)s',
|
||||
'MOLCAS_DRIVER': '%(installdir)s/sbin/pymolcas',
|
||||
'MOLCAS_SOURCE': '%(installdir)s',
|
||||
}
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['lib/libmolcas.so', 'bin/alaska.exe', 'bin/casvb.exe', 'bin/cht3.exe', 'bin/espf.exe', 'bin/gateway.exe',
|
||||
'bin/gugaci.exe', 'bin/last_energy.exe', 'bin/mbpt2.exe', 'bin/mcpdft.exe', 'bin/mrci.exe',
|
||||
'bin/qmstat.exe', 'bin/rassi.exe', 'bin/seward.exe', 'bin/vibrot.exe', 'bin/averd.exe', 'bin/ccsdt.exe',
|
||||
'bin/cpf.exe', 'bin/expbas.exe', 'bin/genano.exe', 'bin/gugadrt.exe', 'bin/localisation.exe',
|
||||
'bin/mckinley.exe', 'bin/motra.exe', 'bin/numerical_gradient.exe', 'bin/quater.exe', 'bin/rpa.exe',
|
||||
'bin/slapaf.exe', 'bin/caspt2.exe', 'bin/chcc.exe', 'bin/dynamix.exe', 'bin/ffpt.exe', 'bin/guessorb.exe',
|
||||
'bin/guga.exe', 'bin/loprop.exe', 'bin/mclr.exe', 'bin/mpprop.exe', 'bin/parnell.exe', 'bin/rasscf.exe',
|
||||
'bin/scf.exe', 'bin/surfacehop.exe', 'sbin/help_basis'],
|
||||
'dirs': ['data/', 'basis_library/'],
|
||||
}
|
||||
|
||||
moduleclass = 'chem'
|
||||
67
p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb
Normal file
67
p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb
Normal file
@ -0,0 +1,67 @@
|
||||
# taken from develop and updated to 2022.0.12 from 2022.0.4
|
||||
# JK
|
||||
|
||||
easyblock = 'PythonBundle'
|
||||
|
||||
name = 'pymatgen'
|
||||
version = '2022.0.12'
|
||||
|
||||
homepage = 'https://pypi.python.org/pypi/pymatgen'
|
||||
description = """Python Materials Genomics is a robust materials analysis code that defines core object
|
||||
representations for structures and molecules with support for many electronic structure codes."""
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2020b'}
|
||||
|
||||
builddependencies = [
|
||||
# required for numpy tests
|
||||
('hypothesis', '5.41.2'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.8.6'),
|
||||
('PyYAML', '5.3.1'),
|
||||
('matplotlib', '3.3.3'),
|
||||
('spglib-python', '1.16.0'),
|
||||
('networkx', '2.5'),
|
||||
('sympy', '1.7.1'),
|
||||
('plotly.py', '4.14.3'),
|
||||
]
|
||||
|
||||
use_pip = True
|
||||
|
||||
exts_list = [
|
||||
('numpy', '1.20.1', {
|
||||
'sources': ['numpy-%(version)s.zip'],
|
||||
'checksums': ['3bc63486a870294683980d76ec1e3efc786295ae00128f9ea38e2c6e74d5a60a'],
|
||||
}),
|
||||
('monty', '2021.3.3', {
|
||||
'checksums': ['3e857506696433d4c4ee92d995d923e157a7015586806c3ec3b42ea0aa3b8782'],
|
||||
}),
|
||||
('palettable', '3.3.0', {
|
||||
'checksums': ['72feca71cf7d79830cd6d9181b02edf227b867d503bec953cf9fa91bf44896bd'],
|
||||
}),
|
||||
('ruamel.yaml.clib', '0.2.2', {
|
||||
'checksums': ['2d24bd98af676f4990c4d715bcdc2a60b19c56a3fb3a763164d2d8ca0e806ba7'],
|
||||
'modulename': False, # skip import check, covered by import check for ruamel.yaml extension
|
||||
}),
|
||||
('ruamel.yaml', '0.16.13', {
|
||||
'checksums': ['bb48c514222702878759a05af96f4b7ecdba9b33cd4efcf25c86b882cef3a942'],
|
||||
}),
|
||||
('uncertainties', '3.1.5', {
|
||||
'checksums': ['9122c1e7e074196883b4a7a946e8482807b2f89675cb5e3798b87e0608ede903'],
|
||||
}),
|
||||
(name, version, {
|
||||
# 'checksums': ['7241498c10179e6039a62ad368a6833cb5b3aca959bf985dcdd27ff6187d0574'],
|
||||
}),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/pmg'],
|
||||
'dirs': ['lib/python%(pyshortver)s/site-packages'],
|
||||
}
|
||||
|
||||
sanity_check_commands = ["pmg --help"]
|
||||
|
||||
sanity_pip_check = True
|
||||
|
||||
moduleclass = 'chem'
|
||||
51
q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb
Normal file
51
q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb
Normal file
@ -0,0 +1,51 @@
|
||||
# IT4Innovations 2021
|
||||
# JK 2021
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'QMCPACK'
|
||||
version = '3.11.0'
|
||||
versionsuffix = "-Python-%(pyver)s"
|
||||
|
||||
homepage = "https://qmcpack.org/"
|
||||
description = """QMCPACK, is a modern high-performance open-source Quantum Monte Carlo (QMC) simulation code. Its main applications are electronic structure calculations of molecular, quasi-2D and solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) and a number of other advanced QMC algorithms are implemented. Orbital space auxiliary field QMC (AFQMC) has recently been added. By directly solving the Schrodinger equation, QMC methods offer greater accuracy than methods such as density functional theory, but at a trade-off of much greater local_computational expense.
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
|
||||
|
||||
source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
|
||||
builddependencies = [('CMake', '3.16.4')]
|
||||
|
||||
dependencies = [
|
||||
('libxml2', '2.9.10'),
|
||||
('Boost', '1.72.0'),
|
||||
('HDF5', '1.10.6', '', ('iimpi', '2020a')),
|
||||
('Python', '3.8.2'),
|
||||
('h5py', '2.10.0', '-Python-3.8.2'), # versionsuffix
|
||||
('numpy', '1.18.3', '-Python-3.8.2'),
|
||||
('matplotlib', '3.2.1', '-Python-3.8.2'),
|
||||
]
|
||||
|
||||
separate_build_dir = True
|
||||
|
||||
configopts = ' -DENABLE_SOA=1 '
|
||||
|
||||
# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
|
||||
# ale evidentne to bez nich nejede
|
||||
preinstallopts = [
|
||||
' mkdir -p %(installdir)s/nexus && ',
|
||||
' cp -r %(builddir)s/qmcpack-%(version)s/nexus/lib %(installdir)s/nexus/lib && ',
|
||||
]
|
||||
|
||||
# prida nexus knihovny do PYTHONPATH
|
||||
modextrapaths = {'PYTHONPATH': 'nexus/lib'}
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/qmcpack'],
|
||||
'dirs': ['bin'],
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
@ -0,0 +1,69 @@
|
||||
# IT4Innovations 2020
|
||||
# LK
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'VASP'
|
||||
version = '5.4.4'
|
||||
versionsuffix = '-mkl=sequential-VASPsol'
|
||||
|
||||
homepage = 'http://www.vasp.at'
|
||||
description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
|
||||
materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
|
||||
from first principles.
|
||||
|
||||
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
|
||||
|
||||
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
toolchainopts = {'pic': True, 'usempi': True}
|
||||
|
||||
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
|
||||
# how to get access to the code
|
||||
sources = ['%(namelower)s.%(version)s-VASPsol.tar.gz']
|
||||
|
||||
dependencies = [
|
||||
('zlib', '1.2.11', '', True),
|
||||
]
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
|
||||
|
||||
# path to libfftw3xf_intel.a is hardcoded in makefile.include
|
||||
prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
|
||||
|
||||
# remove mkl flag to prevent mixing dynamic libs with the static libs in
|
||||
# LIBBLACS/SCALAPACK
|
||||
prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
|
||||
|
||||
# OFLAG = -O2 -xAVX
|
||||
prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O3 -ip -march=core-avx2|" makefile.include && '
|
||||
|
||||
# objects add MKLROOT
|
||||
prebuildopts += 'sed -i "s|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
|
||||
|
||||
prebuildopts += 'sed -i "s|FFLAGS = -assume byterecl -w|FFLAGS = -FR -assume byterecl|" makefile.include && '
|
||||
prebuildopts += 'sed -i "s|BLAS =|BLAS = -mkl=sequential|" makefile.include && '
|
||||
|
||||
## libbeef
|
||||
prebuildopts += 'sed -i "s|LLIBS =|LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS) |" makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
#prebuildopts += 'exit 1'
|
||||
|
||||
buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
|
||||
|
||||
parallel = 1
|
||||
|
||||
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
modluafooter = 'add_property("state","license")'
|
||||
|
||||
moduleclass = 'phys'
|
||||
Loading…
x
Reference in New Issue
Block a user