mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 14:21:33 +01:00
new file: a/ABCluster/ABCluster-3.1.eb
modified: b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb new file: b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb.bak_20220801085422_29482 new file: c/CP2K/CP2K-2022.1-foss-2021a-CUDA-11.4.1.eb new file: c/CP2K/CP2K-2022.1-fosscuda-2020b.eb new file: f/fromage/fromage-1.1.0.eb modified: g/glibc/glibc-2.19.eb new file: g/glibc/glibc-2.29-GCCcore-10.2.0.eb modified: g/glibc/glibc-2.30-GCCcore-10.2.0.eb new file: i/iRODS/iRODS-0.7.3.eb modified: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: s/sqsgenerator/sqsgenerator-0.2-foss-2020b-Python-3.8.6.eb deleted: i/IRODS/IRODS-0.7.3.eb
This commit is contained in:
Lukas Krupcik
parent
0058176712
commit
5f3b84f8ff
36
a/ABCluster/ABCluster-3.1.eb
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36
a/ABCluster/ABCluster-3.1.eb
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@ -0,0 +1,36 @@
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# IT4Innovatins 2022
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# JK
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easyblock = 'Tarball'
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name = 'ABCluster'
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version = '3.1'
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homepage = 'http://zhjun-sci.com/home-EN.php'
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description = """ABCluster a program for the global optimization of chemical cluster structures."""
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docurls = 'http://www.zhjun-sci.com/abcluster/doc/introduction.html'
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toolchain = SYSTEM
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toolchainopts = { 'openmp': True }
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# Segfaults!
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# dependencies = [ ('glibc', '2.29') ]
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source_urls = ['http://www.zhjun-sci.com/docs/abcluster/']
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sources = ['%(name)s-%(version)s-Linux.tar.gz']
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checksums = ['4e4de1b354ac5965334f725523a435c2ddad9257811c73c282884625ec267fd3']
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sanity_check_paths = {
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'files': [
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'abcinp', 'atom', 'bee', 'gaussian2xyz', 'geom', 'isomer', 'libiomp5.so',
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'rigidmol', 'topgen', 'xyz2gaussian'
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],
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'dirs': ['misc', 'testfiles']
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}
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modextrapaths = {
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'PATH': '.',
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'LD_LIBRARY_PATH': '.'
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}
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moduleclass = 'chem'
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@ -12,8 +12,9 @@ toolchain = {'name': 'GCC', 'version': '10.2.0'}
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toolchainopts = {'pic': True}
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source_urls = [SOURCEFORGE_SOURCE]
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sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
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checksums = ['5347464af5b14ac54bb945dc68f1dd7c56f0dad7262816b956138fc53bcc0131']
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#patches = ['Boost-1.65.1_fix-Python3.patch']
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dependencies = [
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@ -0,0 +1,30 @@
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# IT4Innovations
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# LK 2022
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name = 'Boost'
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version = '1.77.0'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'http://www.boost.org/'
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description = """Boost provides free peer-reviewed portable C++ source libraries."""
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toolchain = {'name': 'GCC', 'version': '10.2.0'}
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toolchainopts = {'pic': True}
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source_urls = [SOURCEFORGE_SOURCE]
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sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
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#patches = ['Boost-1.65.1_fix-Python3.patch']
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dependencies = [
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('bzip2', '1.0.8'),
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('zlib', '1.2.11'),
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('Python', '3.8.6')
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]
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configopts = '--with-python=$EBROOTPYTHON/bin/python'
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# also build boost_mpi
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boost_mpi = False
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moduleclass = 'devel'
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42
c/CP2K/CP2K-2022.1-foss-2021a-CUDA-11.4.1.eb
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42
c/CP2K/CP2K-2022.1-foss-2021a-CUDA-11.4.1.eb
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@ -0,0 +1,42 @@
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# IT4Innovations 2022
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# JK
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# uses special easyblock for CUDA support!
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name = 'CP2K'
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version = '2022.1'
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versionsuffix = '-CUDA-%(cudaver)s'
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homepage = 'https://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'foss', 'version': '2021a'}
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toolchainopts = {'pic': True, 'openmp': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
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sources = [SOURCELOWER_TAR_BZ2]
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checksums = ['2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b']
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dependencies = [
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('CUDA', '11.4.1', '', True),
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('Libint', '2.6.0', '-lmax-6-cp2k'),
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('libxc', '5.1.5'),
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('libxsmm', '1.16.2'),
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('FFTW', '3.3.9'),
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('PLUMED', '2.7.2'),
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]
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.7.6'),
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]
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type = 'psmp'
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# regression test reports handful of failures,
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# we're assuming those are OK to ignore...
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ignore_regtest_fails = True
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moduleclass = 'chem'
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39
c/CP2K/CP2K-2022.1-fosscuda-2020b.eb
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39
c/CP2K/CP2K-2022.1-fosscuda-2020b.eb
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@ -0,0 +1,39 @@
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# IT4Innovations 2022
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# LK JK
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name = 'CP2K'
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version = '8.2'
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homepage = 'https://www.cp2k.org/'
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description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
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simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
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methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
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classical pair and many-body potentials. """
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toolchain = {'name': 'fosscuda', 'version': '2020b'}
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toolchainopts = {'pic': True, 'openmp': True}
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source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
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sources = [SOURCELOWER_TAR_BZ2]
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checksums = ['2e24768720efed1a5a4a58e83e2aca502cd8b95544c21695eb0de71ed652f20a']
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dependencies = [
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('Libint', '2.6.0', '-lmax-6-cp2k'),
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('libxc', '5.1.3'),
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('libxsmm', '1.16.1'),
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('FFTW', '3.3.8'),
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('PLUMED', '2.8.0'),
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]
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builddependencies = [
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('flex', '2.6.4'),
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('Bison', '3.7.1'),
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]
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type = 'psmp'
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# regression test reports handful of failures,
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# we're assuming those are OK to ignore...
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ignore_regtest_fails = True
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moduleclass = 'chem'
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54
f/fromage/fromage-1.1.0.eb
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54
f/fromage/fromage-1.1.0.eb
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@ -0,0 +1,54 @@
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# IT4Innovations 2022
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# JK
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easyblock = 'PythonBundle'
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name = 'fromage'
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version = '1.1.0'
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docurls = 'https://fromage.readthedocs.io/'
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homepage = 'https://github.com/Crespo-Otero-group/fromage'
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description = """
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fromage (FRamewOrk for Molecular AGgregate Excitations) is a Python framework designed to facilitate
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the study of molecular aggregates in the excited state. It contains utilities for geometry manipulation going from
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periodic to finite models, exciton analysis and ONIOM calculations.
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"""
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toolchain = {'name': 'foss', 'version': '2021b'}
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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'}
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dependencies = [
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('SciPy-bundle', '2021.10'),
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('SWIG', '4.0.2'),
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]
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#use_pip = True
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skipsteps = ['sanitycheck']
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sanity_pip_check = False
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# stahnout zdrojak z githubu
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exts_list = [
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(name, version, {
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'sources': 'v%(version)s.tar.gz',
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'checksums': ['88e5108a0081d3c306d34d5abb7b6e10a5b4dc0e886e28a27c5f56c9a79002ee'],
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}),
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]
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sanity_check_paths = {
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'files': [
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'bin/fro_assign_charges.py', 'bin/fro_coupling.py', 'bin/fro_dimer_tools.py',
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'bin/fro_exciton_classification.py', 'bin/fro_pick_mol.py', 'bin/fro_pop_stat.py',
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'bin/fro_prep_run.py', 'bin/fro_run.py', 'bin/fro_uc_tools.py', 'bin/fro_volumetrics.py'
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],
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'dirs': ['lib/python%(pyshortver)s/site-packages'],
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}
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postinstallcmds = [
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'git clone https://github.com/Crespo-Otero-group/Ewald.git',
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'cc -o Ewald-bin Ewald/Ewald.c Ewald/randome.c -lscalapack -lflexiblas -lgfortran -lm -Wno-error',
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'mv Ewald-bin %(installdir)s/bin/Ewald'
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]
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moduleclass = 'python'
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@ -10,8 +10,9 @@ description = """The Glibc package contains the main C library. This library pro
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toolchain = SYSTEM
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sources = ['%(name)s-%(version)s.tar.gz']
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source_urls = ['http://ftp.gnu.org/gnu/glibc/']
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sources = ['%(name)s-%(version)s.tar.gz']
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checksums = ['18ad6db70724699d264add80b1f813630d0141cf3a3558b4e1a7c15f6beac796']
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preconfigopts = 'mkdir build && '
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preconfigopts += 'cd build && '
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37
g/glibc/glibc-2.29-GCCcore-10.2.0.eb
Normal file
37
g/glibc/glibc-2.29-GCCcore-10.2.0.eb
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@ -0,0 +1,37 @@
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# IT4Innovations
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# LK 2021
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easyblock = 'ConfigureMake'
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name = 'glibc'
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version = '2.29'
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homepage = 'https://www.gnu.org/software/libc/'
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description = """The GNU C Library project provides the core libraries for the GNU system and GNU/Linux systems,
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as well as many other systems that use Linux as the kernel."""
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toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
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source_urls = ['https://ftp.gnu.org/gnu/glibc/']
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sources = ['glibc-%(version)s.tar.xz']
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checksums = ['f3eeb8d57e25ca9fc13c2af3dae97754f9f643bc69229546828e3a240e2af04b']
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builddependencies = [
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('binutils', '2.35'),
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('make', '4.2.1'),
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('texinfo', '6.7'),
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('Bison', '3.7.1'),
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('Python', '3.8.6'),
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]
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preconfigopts = 'mkdir obj && cd obj && CC="$CC -fuse-ld=bfd -w" ' # --disable-werror" '
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configure_cmd_prefix = '../'
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prebuildopts = "cd obj && "
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preinstallopts = prebuildopts
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sanity_check_paths = {
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'files': ['bin/ldd', 'lib/libc.a', 'lib/libc.%s' % SHLIB_EXT],
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'dirs': ['etc', 'libexec', 'include', 'sbin', 'share'],
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}
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moduleclass = 'lib'
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@ -6,7 +6,7 @@ easyblock = 'ConfigureMake'
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name = 'glibc'
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version = '2.30'
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homepags = 'https://www.gnu.org/software/libc/'
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homepage = 'https://www.gnu.org/software/libc/'
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description = """The GNU C Library project provides the core libraries for the GNU system and GNU/Linux systems,
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as well as many other systems that use Linux as the kernel."""
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@ -24,7 +24,7 @@ builddependencies = [
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('Python', '3.8.6'),
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]
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preconfigopts = 'mkdir obj && cd obj && CC="$CC -fuse-ld=bfd --disable-werror" '
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preconfigopts = 'mkdir obj && cd obj && CC="$CC -fuse-ld=bfd -w" ' # --disable-werror" '
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configure_cmd_prefix = '../'
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prebuildopts = "cd obj && "
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preinstallopts = prebuildopts
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@ -1,20 +0,0 @@
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easyblock = 'PackedBinary'
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name = 'IRODS'
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version = '0.7.3'
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homepage = 'http://www.example.com'
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description = """TEMPLATE DESCRIPTION"""
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toolchain = SYSTEM
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source_urls = ['https://github.com/cyverse/irodsfs/releases/download/v%(version)s/']
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sources = ['irodsfs_amd64_linux_v%(version)s.tar']
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checksums = ['0c973134e7646309a9292d3b2f3df8b62f27c686c9a04de49f71ea9f9b15a038']
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sanity_check_paths = {
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'files': ['irodsfs'],
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'dirs': []
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}
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moduleclass = 'lib'
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26
i/iRODS/iRODS-0.7.3.eb
Normal file
26
i/iRODS/iRODS-0.7.3.eb
Normal file
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# IT4Innovations 2022
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# JK
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easyblock = 'PackedBinary'
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name = 'iRODS'
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version = '0.7.3'
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homepage = 'https://github.com/cyverse/irodsfs/'
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description = """iRODS FUSE Lite FUSE implementation of iRODS Client written in Golang."""
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toolchain = SYSTEM
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source_urls = ['https://github.com/cyverse/irodsfs/releases/download/v%(version)s/']
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sources = ['irodsfs_amd64_linux_v%(version)s.tar']
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checksums = ['0c973134e7646309a9292d3b2f3df8b62f27c686c9a04de49f71ea9f9b15a038']
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sanity_check_paths = {
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'files': ['irodsfs'],
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'dirs': []
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}
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postinstallcmds = ['cp /mnt/proj3/easybuild/scripts/irods-startup.sh %(installdir)s/']
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modluafooter = 'execute{cmd="bash $EBROOTIRODS/irods-startup.sh", modeA={"load"}}'
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moduleclass = 'tools'
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@ -1,8 +1,8 @@
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<<<<<<< HEAD
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#<<<<<<< HEAD
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# taken from develop and updated from 2022.0.4 to 2022.0.12
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=======
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#=======
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# taken from develop and updated to 2022.0.12 from 2022.0.4
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>>>>>>> 828ac88762b4c4479e53485570fcede5d2b35c47
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#>>>>>>> 828ac88762b4c4479e53485570fcede5d2b35c47
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# JK
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easyblock = 'PythonBundle'
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45
s/sqsgenerator/sqsgenerator-0.2-foss-2020b-Python-3.8.6.eb
Normal file
45
s/sqsgenerator/sqsgenerator-0.2-foss-2020b-Python-3.8.6.eb
Normal file
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# IT4Innovations 2022
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# JK
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easyblock = 'PythonPackage'
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name = 'sqsgenerator'
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version = '0.2'
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versionsuffix = '-Python-3.8.6'
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homepage = 'https://github.com/dnoeger/sqsgenerator'
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description = """This package is a Special Quasirandom Structure generator written in Python3/Cython.
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Please note that the programm currently only works with Python 3."""
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toolchain = {'name': 'foss', 'version': '2020b'}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://github.com/dgehringer/sqsgenerator/archive/refs/tags/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['983e20a97203b37dc4d21850e1a9693023cb1516bf543f645cbbac198a84f23c']
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builddependencies = [
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('CMake', '3.18.4'),
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]
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dependencies = [
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('Python', '3.8.6'),
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('GMP', '6.2.0'),
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('Boost', '1.77.0', '-Python-3.8.6', ('GCC', '10.2.0')),
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('SciPy-bundle', '2020.11'),
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('pymatgen', '2022.0.12'),
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]
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use_pip = True
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preinstallopts = 'pip install --prefix=%(installdir)s --no-deps --no-build-isolation -r docs/requirements.txt && '
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preinstallopts += 'SQS_BOOST_ROOT=$EBROOTBOOST '
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preinstallopts += 'SQS_USE_MPI=ON '
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sanity_check_paths = {
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'files': [
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'bin/sqsgen'],
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'dirs': [
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'bin',
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'lib']}
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moduleclass = 'lang'
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