mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 15:32:11 +01:00
new file: c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb
new file: g/GlobalArrays/GlobalArrays-5.8-intel-2021a.eb new file: h/HDF5/HDF5-1.13.1-gompi-2022a.eb new file: h/HDF5/HDF5-1.13.1-iimpi-2022a.eb new file: o/OpenMolcas/OpenMolcas-22.06-intel-2021a.eb new file: v/VASP/VASP-6.3.1-foss-2022a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb new file: w/Wannier90/Wannier90-3.1.0-foss-2022a-serial.eb deleted: v/VASP/VASP-6.3.1-intel-2021b-cluster-independent.patch deleted: v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential.eb
This commit is contained in:
Lukas Krupcik
parent
4981732c93
commit
28d1706c8a
37
c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb
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37
c/CheMPS2/CheMPS2-1.8.9-intel-2021a.eb
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@ -0,0 +1,37 @@
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# IT4Innovations 2022
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# LK JK
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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': '2021a'}
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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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checksums = ['ccd4c0d9432759d97690bf37a0333440f93513960c62d1f75842f090406a224d']
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builddependencies = [
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('CMake', '3.20.1'),
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]
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dependencies = [
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('HDF5', '1.10.7'),
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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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33
g/GlobalArrays/GlobalArrays-5.8-intel-2021a.eb
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33
g/GlobalArrays/GlobalArrays-5.8-intel-2021a.eb
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@ -0,0 +1,33 @@
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# IT4Innovations 2022
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# JK
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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': '2021a'}
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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$MLROOT/lib/intel64 -lmkl_sequential -lmkl_intel_ilp64"'
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configopts += ' --with-scalapack8="L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 '
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configopts += '-lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl"'
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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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30
h/HDF5/HDF5-1.13.1-gompi-2022a.eb
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30
h/HDF5/HDF5-1.13.1-gompi-2022a.eb
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# IT4Innovations 2022
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# JK
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name = 'HDF5'
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version = '1.13.1'
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homepage = 'https://portal.hdfgroup.org/display/support'
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description = """HDF5 is a data model, library, and file format for storing and managing data.
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It supports an unlimited variety of datatypes, and is designed for flexible
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and efficient I/O and for high volume and complex data."""
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toolchain = {'name': 'gompi', 'version': '2022a'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['051655873105112f7aeccd5f59ab21f35f7f4907f06921ae61aaf1ef1c71fd53']
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'pic': True, 'usempi': True}
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dependencies = [
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('zlib', '1.2.12'),
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('Szip', '2.1.1'),
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]
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moduleclass = 'data'
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30
h/HDF5/HDF5-1.13.1-iimpi-2022a.eb
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30
h/HDF5/HDF5-1.13.1-iimpi-2022a.eb
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# IT4Innovations 2022
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# JK
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name = 'HDF5'
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version = '1.13.1'
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homepage = 'https://portal.hdfgroup.org/display/support'
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description = """HDF5 is a data model, library, and file format for storing and managing data.
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It supports an unlimited variety of datatypes, and is designed for flexible
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and efficient I/O and for high volume and complex data."""
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toolchain = {'name': 'iimpi', 'version': '2022a'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['051655873105112f7aeccd5f59ab21f35f7f4907f06921ae61aaf1ef1c71fd53']
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'pic': True, 'usempi': True}
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dependencies = [
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('zlib', '1.2.12'),
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('Szip', '2.1.1'),
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]
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moduleclass = 'data'
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58
o/OpenMolcas/OpenMolcas-22.06-intel-2021a.eb
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58
o/OpenMolcas/OpenMolcas-22.06-intel-2021a.eb
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# IT4Innovations 2022
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# JK
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easyblock = 'CMakeMake'
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name = 'OpenMolcas'
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version = '22.06'
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homepage = "https://gitlab.com/Molcas/OpenMolcas"
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description = "OpenMolcas is a quantum chemistry software package"
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toolchain = {'name': 'intel', 'version': '2021a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
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else:
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toolchainopts = {'usempi': True}
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source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
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sources = ["OpenMolcas-v%(version)s.tar.gz"]
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patches = ['OpenMolcas-21.06_mcpdft_deps.patch']
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checksums = [
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'45daca1e6465d59a43479d5509315bca9c19dedbb0a2d4bb4f26f0b443b7670d', # OpenMolcas-v22.06.tar.gz
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'708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a', # OpenMolcas-21.06_mcpdft_deps.patch
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]
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dependencies = [
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('GlobalArrays', '5.8'),
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('HDF5', '1.10.7'),
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('Python', '3.9.5'),
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('CheMPS2', '1.8.9'),
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]
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builddependencies = [('CMake', '3.20.1')]
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separate_build_dir = True
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preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
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configopts = '-DLINALG=MKL -DMKLROOT=$MKLROOT '
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configopts += '-DMPI=ON -DOPENMP=ON -DGA=ON '
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configopts += '-DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON '
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configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin'
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modextrapaths = {'PATH': ''}
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modextravars = {
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'MOLCAS': '%(installdir)s',
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'MOLCAS_DRIVER': '%(installdir)s/pymolcas',
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'MOLCAS_SOURCE': '%(installdir)s',
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}
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sanity_check_paths = {
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'files': ['bin/dynamix.exe', 'bin/mpprop.exe', 'lib/libmolcas.%s' % SHLIB_EXT,
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'sbin/help_basis', 'pymolcas'],
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'dirs': ['data/', 'basis_library/'],
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}
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moduleclass = 'chem'
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80
v/VASP/VASP-6.3.1-foss-2022a.eb
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80
v/VASP/VASP-6.3.1-foss-2022a.eb
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@ -0,0 +1,80 @@
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# IT4Innovations 2022
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# JK LK
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.3.1'
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homepage = 'http://www.vasp.at'
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description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
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materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
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from first principles.
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To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
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Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
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toolchain = {'name': 'foss', 'version': '2022a'}
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toolchainopts = {'pic': True, 'usempi': True}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tgz']
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checksums = ['113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66']
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
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dependencies = [
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('HDF5', '1.13.1'),
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('Wannier90', '3.1.0', '-serial'),
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]
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prebuildopts = 'cp arch/makefile.include.gnu ./makefile.include && '
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# OFLAG to -O3 -march
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prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -march=native|" makefile.include && '
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# FFLAGS, SCALAPACK and FFTW
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prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -w -ffpe-summary=none|\\1 -FR -ffpe-summary=none|" makefile.include && '
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prebuildopts += 'sed -i "s|\(SCALAPACK_ROOT\s\+?=\) /path/to/your/scalapack/installation|\\1 ${EBROOTSCALAPACK}|" makefile.include && '
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prebuildopts += 'sed -i "s|\(FFTW_ROOT\s\+?=\) /path/to/your/fftw/installation|\\1 ${EBROOTFFTWMPI}|" makefile.include && '
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# FLexiBLAS shadows OpenBLAS, for more info see FlexiBLAS description
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prebuildopts += 'sed -i "s|\(OPENBLAS_ROOT\s\+?=\) /path/to/your/openblas/installation|\\1 ${EBROOTFLEXIBLAS}|" makefile.include && '
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prebuildopts += 'sed -i "s|\(L\$(OPENBLAS_ROOT)\/lib\) -lopenblas|\\1 -lflexiblas|" makefile.include && '
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# HDF5 support
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prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
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prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "/I\$(HDF5_ROOT)\/include/,+s|^#||" makefile.include && '
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# Wannier90 interface
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prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
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prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
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# AMD/intel cpu
|
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import os
|
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
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prebuildopts += 'sed -i "s|-march=native|-march=znver2|g" makefile.include && '
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||||
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# VASP uses LIBS as a list of folders
|
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prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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||||
sanity_check_paths = {
|
||||
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
modluafooter = 'add_property("state","license")'
|
||||
|
||||
moduleclass = 'phys'
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@ -1,53 +0,0 @@
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IT4Innovations 2022
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JK
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||||
|
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This patch makes cluster independent changes to the compilation process:
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namely, it mostly sets paths to relevant libraries.
|
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Cluster specific changes should be specified in easyconfig through CLUSTERNAME variable.
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diff -ru vasp.6.3.1.orig/arch/makefile.include.intel vasp.6.3.1/arch/makefile.include.intel
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--- vasp.6.3.1.orig/arch/makefile.include.intel 2022-06-17 17:40:07.266733000 +0200
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+++ vasp.6.3.1/arch/makefile.include.intel 2022-06-17 17:40:07.253626000 +0200
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@@ -16,13 +16,13 @@
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FREE = -free -names lowercase
|
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-FFLAGS = -assume byterecl -w
|
||||
+FFLAGS = -FR -assume byterecl
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OFLAG = -O2
|
||||
OFLAG_IN = $(OFLAG)
|
||||
DEBUG = -O0
|
||||
|
||||
-OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
|
||||
+OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o ${EBROOTIMKLMINFFTW}/lib/libfftw3xf_intel.a
|
||||
OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
|
||||
OBJECTS_O2 += fft3dlib.o
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||||
|
||||
@@ -53,18 +53,18 @@
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||||
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||||
# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
|
||||
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
|
||||
-FCL += -qmkl=sequential
|
||||
-MKLROOT ?= /path/to/your/mkl/installation
|
||||
+#FCL += -qmkl=sequential
|
||||
+MKLROOT ?= ${MKLROOT}
|
||||
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
|
||||
INCS =-I$(MKLROOT)/include/fftw
|
||||
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||||
# HDF5-support (optional but strongly recommended)
|
||||
-#CPP_OPTIONS+= -DVASP_HDF5
|
||||
-#HDF5_ROOT ?= /path/to/your/hdf5/installation
|
||||
-#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
|
||||
-#INCS += -I$(HDF5_ROOT)/include
|
||||
+CPP_OPTIONS+= -DVASP_HDF5
|
||||
+HDF5_ROOT ?= ${EBROOTHDF5}
|
||||
+LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
|
||||
+INCS += -I$(HDF5_ROOT)/include
|
||||
|
||||
# For the VASP-2-Wannier90 interface (optional)
|
||||
-#CPP_OPTIONS += -DVASP2WANNIER90
|
||||
-#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
|
||||
-#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
|
||||
+CPP_OPTIONS += -DVASP2WANNIER90
|
||||
+WANNIER90_ROOT ?= ${EBROOTWANNIER90}
|
||||
+LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
|
||||
@ -1,66 +0,0 @@
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# IT4Innovations 2022
|
||||
# JK
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'VASP'
|
||||
version = '6.3.1'
|
||||
versionsuffix = '-mkl=sequential'
|
||||
|
||||
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 for verifying your licenses. After succesful verification You will be granted access to VASP in our enviroment."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2021b'}
|
||||
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.tgz']
|
||||
patches = ['VASP-6.3.1-intel-2021b-cluster-independent.patch']
|
||||
checksums = [
|
||||
'113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66', # vasp.6.3.1.tgz
|
||||
# VASP-6.3.1-intel-2021b-cluster-independent.patch
|
||||
'074393cb052982469e2b8d67363f69807b75584564b1bd2e51eaf56085d3951c',
|
||||
]
|
||||
|
||||
# cluster independent settings - Wannier90 and HDF5 settings, FFLAGS etc.
|
||||
dependencies = [
|
||||
('HDF5', '1.12.1', '-parallel'),
|
||||
('Wannier90', '3.1.0', '-serial'),
|
||||
]
|
||||
|
||||
# copy over makefile.include for intel toolchain
|
||||
prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
|
||||
|
||||
# Cluster specific options!
|
||||
# check for each VASP version to make sure it's consistent
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
prebuildopts += 'sed -i -e "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=core-avx2|" makefile.include && '
|
||||
prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
|
||||
else:
|
||||
prebuildopts += 'sed -i -e "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
buildopts = ' std gam ncl '
|
||||
|
||||
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'
|
||||
@ -32,7 +32,7 @@ dependencies = [
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
|
||||
|
||||
# OFLAG = -O2 -xAVX
|
||||
# OFLAG to -O3 -march
|
||||
prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
|
||||
|
||||
# OBJECTS, FFLAGS and MKLROOT
|
||||
@ -61,7 +61,7 @@ if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
buildopts = 'std gam ncl ' # 'BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
|
||||
buildopts = 'std gam ncl '
|
||||
|
||||
parallel = 1
|
||||
|
||||
|
||||
39
w/Wannier90/Wannier90-3.1.0-foss-2022a-serial.eb
Normal file
39
w/Wannier90/Wannier90-3.1.0-foss-2022a-serial.eb
Normal file
@ -0,0 +1,39 @@
|
||||
# IT4Innovations 2022
|
||||
# JK
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'Wannier90'
|
||||
version = '3.1.0'
|
||||
versionsuffix = '-serial'
|
||||
|
||||
homepage = 'http://www.wannier.org'
|
||||
description = """A tool for obtaining maximally-localised Wannier functions"""
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2022a'}
|
||||
toolchainopts = {'usempi': True}
|
||||
|
||||
github_account = 'wannier-developers'
|
||||
source_urls = [GITHUB_LOWER_SOURCE]
|
||||
sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}]
|
||||
patches = ['Wannier90_3x_ignore_makeinc.patch']
|
||||
checksums = [
|
||||
'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
|
||||
'561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch
|
||||
]
|
||||
|
||||
buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" '
|
||||
buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" '
|
||||
|
||||
# compile serial version for use with VASP per
|
||||
# https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
|
||||
#buildopts += 'COMMS=mpi'
|
||||
|
||||
files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
moduleclass = 'chem'
|
||||
Loading…
x
Reference in New Issue
Block a user