mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
new file: a/Advisor/Advisor-2021.4.0.eb
modified: m/Molden/Molden-6.3-intel-2020a.eb new file: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1-test.eb modified: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb new file: o/ORCA/ORCA-5.0.3-gompi-2021b.eb new file: o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0-test.eb modified: v/VASP/VASP-5.4.4-intel-2020a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb
This commit is contained in:
Lukas Krupcik
parent
0058176712
commit
8657f5f3f2
39
a/Advisor/Advisor-2021.4.0.eb
Normal file
39
a/Advisor/Advisor-2021.4.0.eb
Normal file
@ -0,0 +1,39 @@
|
||||
# IT4Innovations 2022
|
||||
# JK
|
||||
|
||||
name = 'Advisor'
|
||||
version = '2021.4.0'
|
||||
|
||||
homepage = 'https://software.intel.com/intel-advisor-xe'
|
||||
description = """Vectorization Optimization and Thread Prototyping
|
||||
- Vectorize & thread code or performance
|
||||
- Easy workflow + data + tips = faster code faster
|
||||
- Prioritize, Prototype & Predict performance gain
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '10.3.0'}
|
||||
|
||||
source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18220/']
|
||||
sources = ['l_oneapi_advisor_p_%(version)s.389_offline.sh']
|
||||
checksums = ['dd948f7312629d9975e12a57664f736b8e011de948771b4c05ad444438532be8']
|
||||
|
||||
dependencies = [
|
||||
('GTK2', '2.24.33'),
|
||||
('Mesa', '21.1.1'),
|
||||
]
|
||||
|
||||
dontcreateinstalldir = True
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['%(namelower)s/%(version)s/bin64/advisor'],
|
||||
'dirs': ['%(namelower)s/%(version)s/bin64',
|
||||
'%(namelower)s/%(version)s/lib64',
|
||||
'%(namelower)s/%(version)s/include/intel64']
|
||||
}
|
||||
|
||||
modextrapaths = {
|
||||
'PATH': 'advisor/latest/bin64',
|
||||
'MANPATH': 'advisor/latest/man',
|
||||
}
|
||||
|
||||
moduleclass = 'perf'
|
||||
@ -15,6 +15,7 @@ toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
|
||||
source_urls = ['ftp://ftp.cmbi.umcn.nl/pub/molgraph/molden/']
|
||||
sources = ['%(namelower)s%(version)s.tar.gz']
|
||||
checksums = ['01b3018942397a07ad255cf1745675fc3be52096b71dc2d8b0ce71f1af09110b']
|
||||
|
||||
dependencies = [
|
||||
('X11', '20200222'),
|
||||
|
||||
37
o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1-test.eb
Normal file
37
o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1-test.eb
Normal file
@ -0,0 +1,37 @@
|
||||
# IT4Innovations 2021
|
||||
# LK JK
|
||||
|
||||
easyblock = "PackedBinary"
|
||||
|
||||
name = "ORCA"
|
||||
version = '5.0.3'
|
||||
versionsuffix = '-OpenMPI-4.1.1-test'
|
||||
|
||||
homepage = 'http://cec.mpg.de/forum/'
|
||||
docurls = 'https://www.orcasoftware.de/tutorials_orca/'
|
||||
description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
|
||||
with specific emphasis on spectroscopic properties of open-shell molecules.
|
||||
It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
|
||||
and multireference correlated ab initio methods.
|
||||
It can also treat environmental and relativistic effects."""
|
||||
|
||||
toolchain = SYSTEM
|
||||
|
||||
# Download from https://orcaforum.kofo.mpg.de
|
||||
sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz']
|
||||
checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59']
|
||||
dependencies = [('OpenMPI', '4.1.1', '-test', ('GCC', '10.2.0'))]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
|
||||
'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
|
||||
'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
|
||||
['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
|
||||
'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
|
||||
'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
|
||||
'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
|
||||
['orca'],
|
||||
'dirs': [],
|
||||
}
|
||||
|
||||
moduleclass = 'chem'
|
||||
@ -8,6 +8,7 @@ version = '5.0.3'
|
||||
versionsuffix = '-OpenMPI-4.1.1'
|
||||
|
||||
homepage = 'http://cec.mpg.de/forum/'
|
||||
docurls = 'https://www.orcasoftware.de/tutorials_orca/'
|
||||
description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
|
||||
with specific emphasis on spectroscopic properties of open-shell molecules.
|
||||
It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
|
||||
@ -19,7 +20,7 @@ toolchain = SYSTEM
|
||||
# Download from https://orcaforum.kofo.mpg.de
|
||||
sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz']
|
||||
checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59']
|
||||
dependencies = [('OpenMPI', '4.1.1', '-GCC-10.2.0')]
|
||||
dependencies = [('OpenMPI', '4.1.1', '-GCC-11.2.0')]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
|
||||
|
||||
35
o/ORCA/ORCA-5.0.3-gompi-2021b.eb
Normal file
35
o/ORCA/ORCA-5.0.3-gompi-2021b.eb
Normal file
@ -0,0 +1,35 @@
|
||||
# IT4Innovations 2022
|
||||
# JK
|
||||
|
||||
name = 'ORCA'
|
||||
version = '5.0.3'
|
||||
|
||||
homepage = 'https://orcaforum.kofo.mpg.de'
|
||||
description = """
|
||||
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum
|
||||
chemistry with specific emphasis on spectroscopic properties of open-shell
|
||||
molecules. It features a wide variety of standard quantum chemical methods
|
||||
ranging from semiempirical methods to DFT to single- and multireference
|
||||
correlated ab initio methods. It can also treat environmental and relativistic
|
||||
effects."""
|
||||
|
||||
toolchain = {'name': 'gompi', 'version': '2021b'}
|
||||
|
||||
# Static build of ORCA: download from https://orcaforum.kofo.mpg.de
|
||||
# OpenMPI is dynamically linked
|
||||
sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_openmpi411_part%s.tar.xz' % (version.replace('.', '_'), p)
|
||||
for p in range(1, 4)]
|
||||
checksums = [
|
||||
# orca_5_0_3_linux_x86-64_openmpi411_part1.tar.xz
|
||||
'66c34c9e32b89aa9aa0ffc8e68d8e470b420ecdd93b60a8730ea643151bd6dcd',
|
||||
# orca_5_0_3_linux_x86-64_openmpi411_part2.tar.xz
|
||||
'92984684b69d1fe6bb829a6c7747c0cb194e158c76ea543e8aeeff18a028ca0e',
|
||||
# orca_5_0_3_linux_x86-64_openmpi411_part3.tar.xz
|
||||
'7104596a9bd47f02ec19bb89671f1be97c742f50a0fa71f9b3ac7125e9066ca0',
|
||||
]
|
||||
|
||||
# The 5.0.2-static tarballs have redundant top-level directory names names that
|
||||
# need to be stripped away.
|
||||
unpack_options = '--strip-components=1'
|
||||
|
||||
moduleclass = 'chem'
|
||||
67
o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0-test.eb
Normal file
67
o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0-test.eb
Normal file
@ -0,0 +1,67 @@
|
||||
# IT4Innovations 2021
|
||||
# LK
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'OpenMPI'
|
||||
version = '4.1.1'
|
||||
versionsuffix = '-test'
|
||||
|
||||
homepage = 'http://www.open-mpi.org/'
|
||||
description = """The Open MPI Project is an open source MPI-2 implementation."""
|
||||
|
||||
toolchain = {'name': 'GCC', 'version': '10.2.0'}
|
||||
|
||||
source_urls = ['https://github.com/open-mpi/ompi/archive/refs/tags/']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
checksums = ['fbddebd47b30c17dd009559157cf7edf5ee8debcf6ba576a84c979618855889f']
|
||||
|
||||
dependencies = [
|
||||
('hwloc', '2.2.0'),
|
||||
('UCX', '1.9.0',),
|
||||
]
|
||||
|
||||
preconfigopts = './autogen.pl && '
|
||||
|
||||
configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
|
||||
configopts += '--enable-mpirun-prefix-by-default '
|
||||
configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
|
||||
configopts += '--with-tm=/opt/pbs ' # Enable PBS
|
||||
configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings
|
||||
configopts += '--with-ucx=$EBROOTUCX '
|
||||
|
||||
osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
|
||||
|
||||
postinstallcmds = [
|
||||
'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
|
||||
'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
|
||||
]
|
||||
|
||||
local_libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
|
||||
sanity_check_paths = {
|
||||
'files': [
|
||||
"bin/%s" %
|
||||
binfile for binfile in [
|
||||
"ompi_info", "opal_wrapper", "orterun"]] + [
|
||||
"lib/lib%s.%s" %
|
||||
(libfile, SHLIB_EXT) for libfile in local_libs] + [
|
||||
"include/%s.h" %
|
||||
x for x in [
|
||||
"mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
|
||||
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
|
||||
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
|
||||
'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
|
||||
'OMPI_MCA_orte_base_help_aggregate': '0',
|
||||
}
|
||||
elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
|
||||
'OMPI_MCA_orte_base_help_aggregate': '0',
|
||||
}
|
||||
else:
|
||||
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
|
||||
'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
|
||||
}
|
||||
|
||||
moduleclass = 'mpi'
|
||||
@ -7,6 +7,7 @@ name = 'VASP'
|
||||
version = '5.4.4'
|
||||
|
||||
homepage = 'http://www.vasp.at'
|
||||
docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
|
||||
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.
|
||||
|
||||
@ -7,6 +7,7 @@ name = 'VASP'
|
||||
version = '6.3.1'
|
||||
|
||||
homepage = 'http://www.vasp.at'
|
||||
docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
|
||||
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.
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user