mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
new file: a/apex/apex-20210420-fosscuda-2020b.eb
new file: g/git-lfs/git-lfs-3.1.2.eb new file: h/h5py/h5py-3.2.1-intel-2021a.eb new file: l/libcint/libcint-4.4.0-intel-2020b.eb new file: m/mpi4py/mpi4py-3.1.3-foss-2020b-Python-3.8.6.eb new file: m/mpi4py/mpi4py-3.1.3-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5.eb new file: m/mpi4pyscf/mpi4pyscf-0.3.1.tar.gz new file: o/obspy/obspy-1.3.0-fosscuda-2020b.eb new file: p/PROJ/PROJ-8.0.1-GCCcore-10.2.0.eb new file: p/PillowSIMD/Pillow-SIMD-7.1.2-GCCcore-10.2.0.eb new file: p/PySCF/PySCF-2.0.1-foss-2021a.eb new file: p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken new file: p/pyproj/pyproj-3.0.1-GCCcore-10.2.0.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb.old new file: q/QMCPACK/QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken modified: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2021a-Python-3.9.5.eb new file: s/scikit-learn/scikit-learn-0.23.2-fosscuda-2020b.eb new file: t/TotalView/TotalView-2022.1.11.eb new file: t/torchaudio/torchaudio-0.10.0-fosscuda-2020b-Python-3.8.6-PyTorch-1.10.0.eb new file: t/torchvision/torchvision-0.11.3-fosscuda-2020b-PyTorch-1.10.0.eb new file: v/VASP/VASP-6.3.0-VTST-fix.patch new file: v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential-march=znver3-karolina.eb new file: v/VASP/VASP-6.3.1-intel-2020b-mkl=sequential-vtst-karolina.eb deleted: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb deleted: v/VASP/VASP-6.3.0-intel-2020b-mkl=sequential-march=znver3-karolina.eb
This commit is contained in:
Lukas Krupcik
parent
014a0e2a16
commit
46ede8169c
33
a/apex/apex-20210420-fosscuda-2020b.eb
Normal file
33
a/apex/apex-20210420-fosscuda-2020b.eb
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@ -0,0 +1,33 @@
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easyblock = 'PythonPackage'
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name = 'apex'
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local_commit = '082f999'
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version = '20210420'
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homepage = 'https://github.com/nvidia/apex'
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description = "A PyTorch Extension: Tools for easy mixed precision and distributed training in Pytorch"
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toolchain = {'name': 'fosscuda', 'version': '2020b'}
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source_urls = ['https://github.com/NVIDIA/apex/archive/']
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sources = [{
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'filename': SOURCE_TAR_GZ,
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'download_filename': '%s.tar.gz' % local_commit,
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}]
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checksums = ['a4a82b14ca95ec2068e85fdce5188d03c8eda92ac90a16bec46cd7e5e1534a53']
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dependencies = [
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('Python', '3.8.6'),
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('PyTorch', '1.10.0'),
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]
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download_dep_fail = True
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use_pip = True
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installopts = "--no-cache-dir --global-option='--cpp_ext' --global-option='--cuda_ext' --global-option='--pyprof'"
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sanity_pip_check = True
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sanity_check_commands = ["python -c 'from apex import amp'"]
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moduleclass = 'tools'
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29
g/git-lfs/git-lfs-3.1.2.eb
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29
g/git-lfs/git-lfs-3.1.2.eb
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@ -0,0 +1,29 @@
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# JH 2020
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easyblock = 'MakeCp'
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name = 'git-lfs'
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version = '3.1.2'
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homepage = 'https://git-lfs.github.com'
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description = """Git Large File Storage (LFS) replaces large files such as audio
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samples, videos, datasets, and graphics with text pointers inside Git, while
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storing the file contents on a remote server like GitHub.com"""
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toolchain = SYSTEM
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source_urls = ['https://github.com/git-lfs/git-lfs/archive/']
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sources = ['v%(version)s.tar.gz']
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builddependencies = [('Go', '1.13.5')]
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files_to_copy = [(['bin/%(name)s'], 'bin')]
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sanity_check_paths = {
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'files': ['bin/git-lfs'],
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'dirs': [],
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}
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sanity_check_commands = [('git-lfs', '--version')]
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moduleclass = 'tools'
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34
h/h5py/h5py-3.2.1-intel-2021a.eb
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34
h/h5py/h5py-3.2.1-intel-2021a.eb
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@ -0,0 +1,34 @@
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easyblock = 'PythonPackage'
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name = 'h5py'
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version = '3.2.1'
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homepage = 'https://www.h5py.org/'
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description = """HDF5 for Python (h5py) is a general-purpose Python interface to the Hierarchical Data Format library,
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version 5. HDF5 is a versatile, mature scientific software library designed for the fast, flexible storage of enormous
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amounts of data."""
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toolchain = {'name': 'intel', 'version': '2021a'}
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toolchainopts = {'usempi': True}
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sources = [SOURCE_TAR_GZ]
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checksums = ['89474be911bfcdb34cbf0d98b8ec48b578c27a89fdb1ae4ee7513f1ef8d9249e']
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builddependencies = [('pkgconfig', '1.5.4', '-python')]
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dependencies = [
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('Python', '3.9.5'),
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('SciPy-bundle', '2021.05'),
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('HDF5', '1.10.7'),
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]
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use_pip = True
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sanity_pip_check = True
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download_dep_fail = True
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# h5py's setup.py will disable setup_requires if H5PY_SETUP_REQUIRES is set to 0
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# without this environment variable, pip will fetch the minimum numpy version h5py supports during install,
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# even though SciPy-bundle provides a newer version that satisfies h5py's install_requires dependency.
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preinstallopts = 'HDF5_MPI=ON HDF5_DIR="$EBROOTHDF5" H5PY_SETUP_REQUIRES=0 '
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moduleclass = 'data'
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39
l/libcint/libcint-4.4.0-intel-2020b.eb
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39
l/libcint/libcint-4.4.0-intel-2020b.eb
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@ -0,0 +1,39 @@
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easyblock = 'CMakeMake'
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name = 'libcint'
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version = '4.4.0'
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homepage = 'https://github.com/sunqm/libcint'
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description = """libcint is an open source library for analytical Gaussian integrals."""
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toolchain = {'name': 'intel', 'version': '2020b'}
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source_urls = ['https://github.com/sunqm/libcint/archive/']
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sources = ['v%(version)s.tar.gz']
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patches = ['%(name)s-%(version)s_remove_pyscftest.patch']
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checksums = [
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'39a831e9131395e7ac312608981495aed3e44d0511b0700b2a1fb163b32c89c1', # v4.4.0.tar.gz
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'6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d', # libcint-4.4.0_remove_pyscftest.patch
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]
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builddependencies = [
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('CMake', '3.20.1'),
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# Python with numpy only required for 'make test'
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'),
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]
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separate_build_dir = False # Must use the same directory for tests
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configopts = '-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on'
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buildopts = "VERBOSE=1"
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runtest = 'test '
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sanity_check_paths = {
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'files': ['include/cint.h', 'lib/libcint.%s' % SHLIB_EXT],
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'dirs': [],
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}
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moduleclass = 'chem'
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27
m/mpi4py/mpi4py-3.1.3-foss-2020b-Python-3.8.6.eb
Normal file
27
m/mpi4py/mpi4py-3.1.3-foss-2020b-Python-3.8.6.eb
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@ -0,0 +1,27 @@
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# IT4Innovations
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# JK 2022
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easyblock = 'PythonPackage'
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name = 'mpi4py'
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version = '3.1.3'
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homepage = 'http://mpi4py.scipy.org/docs'
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description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for
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the Python programming language, allowing any Python program to exploit multiple processors."""
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toolchain = {'name': 'foss', 'version': '2020b'}
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source_urls = [PYPI_SOURCE]
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sources = [SOURCE_TAR_GZ]
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dependencies = [
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('Python', '3.8.6'),
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]
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sanity_check_paths = {
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'files': [],
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'dirs': ['lib/python3.8/site-packages/mpi4py'],
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}
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moduleclass = 'mpi'
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27
m/mpi4py/mpi4py-3.1.3-foss-2021a-Python-3.9.5.eb
Normal file
27
m/mpi4py/mpi4py-3.1.3-foss-2021a-Python-3.9.5.eb
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@ -0,0 +1,27 @@
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# IT4Innovations
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# JK 2022
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easyblock = 'PythonPackage'
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name = 'mpi4py'
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version = '3.1.3'
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homepage = 'http://mpi4py.scipy.org/docs'
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description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for
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the Python programming language, allowing any Python program to exploit multiple processors."""
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toolchain = {'name': 'foss', 'version': '2021a'}
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source_urls = [PYPI_SOURCE]
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sources = [SOURCE_TAR_GZ]
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dependencies = [
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('Python', '3.9.5'),
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]
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sanity_check_paths = {
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'files': [],
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'dirs': ['lib/python3.9/site-packages/mpi4py'],
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}
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moduleclass = 'mpi'
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28
m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5.eb
Normal file
28
m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5.eb
Normal file
@ -0,0 +1,28 @@
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# IT4Innovations
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# JK 2022
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easyblock = 'PackedBinary'
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name = 'mpi4pyscf'
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version = '0.3.1'
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homepage = 'https://github.com/pyscf/mpi4pyscf'
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description = """mpi4pyscf is a plugin for PySCF which enables MPI (Message Passing Interface) parallelism."""
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toolchain = {'name': 'foss', 'version': '2021a'}
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# clone from github and create an archive
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# instalace akorat prekopiruje f2py binarky :D
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sources = [SOURCE_TAR_GZ]
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extract_sources = True
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dependencies = [
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('Python', '3.9.5'),
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('mpi4py', '3.1.3'),
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('PySCF', '2.0.1'),
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]
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skipsteps = ['sanitycheck']
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modextrapaths = {'PYTHONPATH': 'mpi4pyscf'}
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moduleclass = 'mpi'
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BIN
m/mpi4pyscf/mpi4pyscf-0.3.1.tar.gz
Normal file
BIN
m/mpi4pyscf/mpi4pyscf-0.3.1.tar.gz
Normal file
Binary file not shown.
54
o/obspy/obspy-1.3.0-fosscuda-2020b.eb
Normal file
54
o/obspy/obspy-1.3.0-fosscuda-2020b.eb
Normal file
@ -0,0 +1,54 @@
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easyblock = 'PythonBundle'
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name = 'obspy'
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version = '1.3.0'
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homepage = 'https://docs.obspy.org/'
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description = """
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ObsPy is an open-source project dedicated to provide a Python framework for processing seismological data. It provides parsers for common file formats, clients to access data centers and seismological signal processing routines which allow the manipulation of seismological time series.
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The goal of the ObsPy project is to facilitate rapid application development for seismology.
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"""
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toolchain = {'name': 'fosscuda', 'version': '2020b'}
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dependencies = [
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'),
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('matplotlib', '3.3.3'),
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('lxml', '4.6.2'),
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('pyproj', '3.0.1'),
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('GEOS', '3.9.1'),
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('geopy', '2.1.0'),
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]
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use_pip = True
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exts_list = [
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('greenlet', '1.1.2', {
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||||
'checksums': ['e30f5ea4ae2346e62cedde8794a56858a67b878dd79f7df76a0767e356b1744a'],
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||||
}),
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('sqlalchemy', '1.4.35', {
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||||
'source_tmpl': 'SQLAlchemy-%(version)s.tar.gz',
|
||||
'checksums': ['2ffc813b01dc6473990f5e575f210ca5ac2f5465ace3908b78ffd6d20058aab5'],
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||||
}),
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||||
('Shapely', '1.8.1.post1', {
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||||
'modulename': 'shapely',
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||||
'checksums': ['93ff06ff05fbe2be843b93c7b1ad8292e56e665ba01b4708f75ae8a757972e9f'],
|
||||
}),
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||||
('pyshp', '2.2.0', {
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||||
'modulename': 'shapefile',
|
||||
'checksums': ['0eda209bd62f3345701c4f6799b638c114ceb67fee28295cddb4e1caf053e944'],
|
||||
}),
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||||
('Cartopy', '0.20.2', {
|
||||
'modulename': '%(namelower)s',
|
||||
'checksums': ['4d08c198ecaa50a6a6b109d0f14c070e813defc046a83ac5d7ab494f85599e35'],
|
||||
}),
|
||||
(name, version, {
|
||||
'checksums': ['932eb8af44542d605184a07f518f4839c7f42c22939fc848a9ddb9d8f7125077'],
|
||||
}),
|
||||
]
|
||||
|
||||
sanity_pip_check = True
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||||
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||||
moduleclass = 'geo'
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42
p/PROJ/PROJ-8.0.1-GCCcore-10.2.0.eb
Normal file
42
p/PROJ/PROJ-8.0.1-GCCcore-10.2.0.eb
Normal file
@ -0,0 +1,42 @@
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||||
##
|
||||
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
|
||||
#
|
||||
# Copyright:: Copyright 2014-2015 The Cyprus Institute
|
||||
# Authors:: Thekla Loizou <t.loizou@cyi.ac.cy>
|
||||
# License:: MIT/GPL
|
||||
#
|
||||
##
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'PROJ'
|
||||
version = '8.0.1'
|
||||
|
||||
homepage = 'https://proj.org'
|
||||
description = """Program proj is a standard Unix filter function which converts
|
||||
geographic longitude and latitude coordinates into cartesian coordinates"""
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
|
||||
toolchainopts = {'pic': True}
|
||||
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||||
source_urls = ['https://download.osgeo.org/proj/']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
checksums = ['e0463a8068898785ca75dd49a261d3d28b07d0a88f3b657e8e0089e16a0375fa']
|
||||
|
||||
builddependencies = [
|
||||
('pkg-config', '0.29.2'),
|
||||
('binutils', '2.35'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('SQLite', '3.33.0'),
|
||||
('LibTIFF', '4.1.0'),
|
||||
('cURL', '7.72.0'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/cct', 'bin/cs2cs', 'bin/geod', 'bin/gie', 'bin/proj', 'bin/projinfo',
|
||||
'lib/libproj.a', 'lib/libproj.%s' % SHLIB_EXT],
|
||||
'dirs': ['include'],
|
||||
}
|
||||
|
||||
moduleclass = 'lib'
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||||
46
p/PillowSIMD/Pillow-SIMD-7.1.2-GCCcore-10.2.0.eb
Normal file
46
p/PillowSIMD/Pillow-SIMD-7.1.2-GCCcore-10.2.0.eb
Normal file
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# IT4Innovations
|
||||
# LK 2022
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'Pillow-SIMD'
|
||||
version = '7.1.2'
|
||||
|
||||
homepage = 'https://github.com/uploadcare/pillow-simd'
|
||||
description = """Pillow is the 'friendly PIL fork' by Alex Clark and Contributors.
|
||||
PIL is the Python Imaging Library by Fredrik Lundh and Contributors."""
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
|
||||
|
||||
source_urls = ['https://github.com/uploadcare/pillow-simd/archive/']
|
||||
sources = ['%(version)s.tar.gz']
|
||||
patches = ['Pillow-8_CVE-2021-23437.patch']
|
||||
checksums = [
|
||||
'72e1c9d48543531f5fc04594fa330d1111ecc2ac04a9bcda0c6ad3abe6a616aa', # 7.1.2.tar.gz
|
||||
'12bac0ff4f815d1e60ed129106c2990c8c6157891fd90ec8aaec88a5a642d521', # Pillow-8_CVE-2021-23437.patch
|
||||
]
|
||||
|
||||
builddependencies = [('binutils', '2.35')]
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.8.6'),
|
||||
('libjpeg-turbo', '2.0.5'),
|
||||
('libpng', '1.6.37'),
|
||||
('zlib', '1.2.11'),
|
||||
('LibTIFF', '4.1.0'),
|
||||
('freetype', '2.10.3')
|
||||
]
|
||||
|
||||
use_pip = True
|
||||
download_dep_fail = True
|
||||
|
||||
options = {'modulename': 'PIL'}
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['lib/python%(pyshortver)s/site-packages/PIL'],
|
||||
}
|
||||
|
||||
sanity_pip_check = False
|
||||
|
||||
moduleclass = 'vis'
|
||||
48
p/PySCF/PySCF-2.0.1-foss-2021a.eb
Normal file
48
p/PySCF/PySCF-2.0.1-foss-2021a.eb
Normal file
@ -0,0 +1,48 @@
|
||||
# IT4Innovations
|
||||
# JK 2022
|
||||
|
||||
easyblock = 'CMakeMakeCp'
|
||||
|
||||
name = 'PySCF'
|
||||
version = '2.0.1'
|
||||
|
||||
homepage = 'http://www.pyscf.org'
|
||||
description = "PySCF is an open-source collection of electronic structure modules powered by Python."
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2021a'}
|
||||
|
||||
source_urls = ['https://github.com/pyscf/pyscf/archive/']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
checksums = ['6a152860787351aae52dc1ef2399bd9564fa314dca070312cfc0f2c3fc7412cf']
|
||||
|
||||
builddependencies = [('CMake', '3.20.1')]
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.9.5'),
|
||||
('SciPy-bundle', '2021.05'), # for numpy, scipy
|
||||
('h5py', '3.2.1'),
|
||||
('libcint', '4.4.0'),
|
||||
('libxc', '5.1.5'),
|
||||
('XCFun', '2.1.1'),
|
||||
]
|
||||
|
||||
start_dir = 'pyscf/lib'
|
||||
|
||||
separate_build_dir = True
|
||||
|
||||
configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"
|
||||
|
||||
prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "
|
||||
|
||||
files_to_copy = ['pyscf']
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['pyscf/__init__.py'],
|
||||
'dirs': ['pyscf/data', 'pyscf/lib'],
|
||||
}
|
||||
|
||||
sanity_check_commands = ["python -c 'import pyscf'"]
|
||||
|
||||
modextrapaths = {'PYTHONPATH': ''}
|
||||
|
||||
moduleclass = 'chem'
|
||||
49
p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken
Normal file
49
p/PySCF/PySCF-2.0.1-intel-2020b.eb.broken
Normal file
@ -0,0 +1,49 @@
|
||||
# has a problem with iimpi, doesn't work
|
||||
# IT4Innovations
|
||||
# JK 2022
|
||||
|
||||
easyblock = 'CMakeMakeCp'
|
||||
|
||||
name = 'PySCF'
|
||||
version = '2.0.1'
|
||||
|
||||
homepage = 'http://www.pyscf.org'
|
||||
description = "PySCF is an open-source collection of electronic structure modules powered by Python."
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020b'}
|
||||
|
||||
source_urls = ['https://github.com/pyscf/pyscf/archive/']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
checksums = ['6a152860787351aae52dc1ef2399bd9564fa314dca070312cfc0f2c3fc7412cf']
|
||||
|
||||
builddependencies = [('CMake', '3.20.1')]
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.8.6'),
|
||||
('SciPy-bundle', '2020.11'), # for numpy, scipy
|
||||
('h5py', '3.1.0'),
|
||||
('libcint', '4.4.0'),
|
||||
('libxc', '4.3.4'),
|
||||
('XCFun', '2.1.1'),
|
||||
]
|
||||
|
||||
start_dir = 'pyscf/lib'
|
||||
|
||||
separate_build_dir = True
|
||||
|
||||
configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"
|
||||
|
||||
prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "
|
||||
|
||||
files_to_copy = ['pyscf']
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['pyscf/__init__.py'],
|
||||
'dirs': ['pyscf/data', 'pyscf/lib'],
|
||||
}
|
||||
|
||||
sanity_check_commands = ["python -c 'import pyscf'"]
|
||||
|
||||
modextrapaths = {'PYTHONPATH': ''}
|
||||
|
||||
moduleclass = 'chem'
|
||||
37
p/pyproj/pyproj-3.0.1-GCCcore-10.2.0.eb
Normal file
37
p/pyproj/pyproj-3.0.1-GCCcore-10.2.0.eb
Normal file
@ -0,0 +1,37 @@
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'pyproj'
|
||||
version = '3.0.1'
|
||||
|
||||
homepage = 'https://pyproj4.github.io/pyproj'
|
||||
description = "Python interface to PROJ4 library for cartographic transformations"
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
|
||||
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
checksums = ['bfbac35490dd17f706700673506eeb8170f8a2a63fb5878171d4e6eef242d141']
|
||||
|
||||
builddependencies = [
|
||||
('binutils', '2.35'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.8.6'),
|
||||
('PROJ', '8.0.1'),
|
||||
]
|
||||
|
||||
download_dep_fail = True
|
||||
use_pip = True
|
||||
|
||||
preinstallopts = "export PROJ_DIR=$EBROOTPROJ && "
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/pyproj'],
|
||||
'dirs': ['lib/python%(pyshortver)s/site-packages'],
|
||||
}
|
||||
|
||||
sanity_check_commands = ['pyproj --help']
|
||||
|
||||
sanity_pip_check = True
|
||||
|
||||
moduleclass = 'data'
|
||||
71
q/QMCPACK/QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken
Normal file
71
q/QMCPACK/QMCPACK-3.13.0-foss-2021a-Python-3.9.5.eb.broken
Normal file
@ -0,0 +1,71 @@
|
||||
# This compilation is much slower than the intel one
|
||||
# IT4Innovations 2022
|
||||
# JK
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'QMCPACK'
|
||||
version = '3.13.0'
|
||||
versionsuffix = "-Python-%(pyver)s-test"
|
||||
|
||||
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': 'foss', 'version': '2021a'}
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
|
||||
prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) &&"
|
||||
else:
|
||||
toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
|
||||
|
||||
source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
|
||||
builddependencies = [('CMake', '3.20.1', '', True),]
|
||||
|
||||
# odstran z module file GCC 9.3.0 - rovnak na intel
|
||||
dependencies = [
|
||||
('libxml2', '2.9.10'),
|
||||
('Boost', '1.76.0'),
|
||||
('HDF5', '1.10.7', '', ('gompi', '2021a')),
|
||||
('Python', '3.9.5'),
|
||||
('h5py', '3.2.1'),
|
||||
('SciPy-bundle', '2021.05'),
|
||||
('FFTW', '3.3.9', '', ('gompi','2021a')),
|
||||
('PySCF', '2.0.1'),
|
||||
# ('GCC', '9.3.0', '', True),
|
||||
]
|
||||
|
||||
separate_build_dir = True
|
||||
|
||||
configopts = ' -DENABLE_SOA=1 '
|
||||
configopts += ' -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx '
|
||||
configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
|
||||
configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
|
||||
configopts += ' -DCMAKE_BUILD_TYPE=Release '
|
||||
configopts += ' -DQMC_OMP=ON '
|
||||
configopts += ' -DCMAKE_INSTALL_PREFIX=%(installdir)s'
|
||||
configopts += ' -DINSTALL_NEXUS=ON '
|
||||
configopts += ' -DBUILD_UNIT_TESTS=ON -DBUILD_MICRO_BENCHMARKS=ON '
|
||||
configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
|
||||
|
||||
# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
|
||||
# ale evidentne to bez nich nejede
|
||||
|
||||
preinstallopts = [
|
||||
' mkdir -p %(installdir)s/nexus && ',
|
||||
' mkdir -p %(installdir)s/QMCTools && ',
|
||||
' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',
|
||||
' cp %(builddir)s/qmcpack-%(version)s/src/QMCTools/*.py %(installdir)s/QMCTools/ && ',
|
||||
]
|
||||
|
||||
modextrapaths = {'PYTHONPATH': ['nexus/lib', 'QMCTools']}
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/qmcpack'],
|
||||
'dirs': ['bin'],
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
@ -32,6 +32,8 @@ dependencies = [
|
||||
('Python', '3.8.6'),
|
||||
('h5py', '3.1.0'),
|
||||
('SciPy-bundle', '2020.11'),
|
||||
('FFTW', '3.3.8'),
|
||||
# ('PySCF', '2.0.1'), # does not work with intel toolchain
|
||||
('GCC', '9.3.0', '', True),
|
||||
]
|
||||
|
||||
@ -43,15 +45,22 @@ configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
|
||||
configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
|
||||
configopts += ' -DCMAKE_BUILD_TYPE=Release '
|
||||
configopts += ' -DQMC_OMP=ON '
|
||||
configopts += ' -DCMAKE_INSTALL_PREFIX=%(installdir)s'
|
||||
configopts += ' -DINSTALL_NEXUS=ON '
|
||||
configopts += ' -DBUILD_UNIT_TESTS=ON -DBUILD_MICRO_BENCHMARKS=ON '
|
||||
configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
|
||||
|
||||
# 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 && ',
|
||||
' mkdir -p %(installdir)s/nexus && ',
|
||||
' mkdir -p %(installdir)s/QMCTools && ',
|
||||
' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',
|
||||
' cp %(builddir)s/qmcpack-%(version)s/src/QMCTools/*.py %(installdir)s/QMCTools/ && ',
|
||||
]
|
||||
|
||||
modextrapaths = {'PYTHONPATH': 'nexus/lib'}
|
||||
modextrapaths = {'PYTHONPATH': ['nexus/lib', 'QMCTools']}
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/qmcpack'],
|
||||
|
||||
70
q/QMCPACK/QMCPACK-3.13.0-intel-2021a-Python-3.9.5.eb
Normal file
70
q/QMCPACK/QMCPACK-3.13.0-intel-2021a-Python-3.9.5.eb
Normal file
@ -0,0 +1,70 @@
|
||||
# IT4Innovations 2022
|
||||
# JK
|
||||
|
||||
easyblock = 'CMakeMake'
|
||||
|
||||
name = 'QMCPACK'
|
||||
version = '3.13.0'
|
||||
versionsuffix = "-Python-%(pyver)s-test"
|
||||
|
||||
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': '2021a'}
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'opt': True, 'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
|
||||
prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) &&"
|
||||
else:
|
||||
toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
|
||||
|
||||
source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
|
||||
builddependencies = [('CMake', '3.20.1', '', True),]
|
||||
|
||||
# odstran z module file GCC 9.3.0 - rovnak na intel
|
||||
dependencies = [
|
||||
('libxml2', '2.9.10'),
|
||||
('Boost', '1.76.0', '', ('GCC','10.3.0')),
|
||||
('HDF5', '1.10.7', '', ('iimpi', '2021a')),
|
||||
('Python', '3.9.5'),
|
||||
('h5py', '3.2.1'),
|
||||
('SciPy-bundle', '2021.05'),
|
||||
('FFTW', '3.3.8', '', True),
|
||||
('PySCF', '2.0.1'),
|
||||
# ('GCC', '9.3.0', '', True),
|
||||
]
|
||||
|
||||
separate_build_dir = True
|
||||
|
||||
configopts = ' -DENABLE_SOA=1 '
|
||||
configopts += ' -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx '
|
||||
configopts += ' -DHDF5_PREFER_PARALLEL=1 -DENABLE_PHDF5=1 '
|
||||
configopts += ' -DQMC_SYMLINK_TEST_FILES=0 '
|
||||
configopts += ' -DCMAKE_BUILD_TYPE=Release '
|
||||
configopts += ' -DQMC_OMP=ON '
|
||||
configopts += ' -DCMAKE_INSTALL_PREFIX=%(installdir)s'
|
||||
configopts += ' -DINSTALL_NEXUS=ON '
|
||||
configopts += ' -DBUILD_UNIT_TESTS=ON -DBUILD_MICRO_BENCHMARKS=ON '
|
||||
configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
|
||||
|
||||
# prekopiruje nexus knihovny o kterych install file tvrdi, ze nejsou potreba
|
||||
# ale evidentne to bez nich nejede
|
||||
|
||||
preinstallopts = [
|
||||
' mkdir -p %(installdir)s/nexus && ',
|
||||
' mkdir -p %(installdir)s/QMCTools && ',
|
||||
' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',
|
||||
' cp %(builddir)s/qmcpack-%(version)s/src/QMCTools/*.py %(installdir)s/QMCTools/ && ',
|
||||
]
|
||||
|
||||
modextrapaths = {'PYTHONPATH': ['nexus/lib', 'QMCTools']}
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/qmcpack'],
|
||||
'dirs': ['bin'],
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
28
s/scikit-learn/scikit-learn-0.23.2-fosscuda-2020b.eb
Normal file
28
s/scikit-learn/scikit-learn-0.23.2-fosscuda-2020b.eb
Normal file
@ -0,0 +1,28 @@
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'scikit-learn'
|
||||
version = '0.23.2'
|
||||
|
||||
homepage = 'https://scikit-learn.org/stable/index.html'
|
||||
description = """Scikit-learn integrates machine learning algorithms in the tightly-knit scientific Python world,
|
||||
building upon numpy, scipy, and matplotlib. As a machine-learning module,
|
||||
it provides versatile tools for data mining and analysis in any field of science and engineering.
|
||||
It strives to be simple and efficient, accessible to everybody, and reusable in various contexts."""
|
||||
|
||||
toolchain = {'name': 'fosscuda', 'version': '2020b'}
|
||||
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
checksums = ['20766f515e6cd6f954554387dfae705d93c7b544ec0e6c6a5d8e006f6f7ef480']
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.8.6'),
|
||||
('SciPy-bundle', '2020.11'),
|
||||
]
|
||||
|
||||
use_pip = True
|
||||
download_dep_fail = True
|
||||
sanity_pip_check = True
|
||||
|
||||
options = {'modulename': 'sklearn'}
|
||||
|
||||
moduleclass = 'data'
|
||||
26
t/TotalView/TotalView-2022.1.11.eb
Normal file
26
t/TotalView/TotalView-2022.1.11.eb
Normal file
@ -0,0 +1,26 @@
|
||||
# IT4Innovations
|
||||
# LK JK 2022
|
||||
|
||||
name = 'TotalView'
|
||||
version = '2022.1.11'
|
||||
|
||||
homepage = 'http://www.roguewave.com/products/totalview.aspx'
|
||||
description = """TotalView is a GUI-based source code defect analysis tool that gives you unprecedented
|
||||
control over processes and thread execution and visibility into program state and variables. It allows
|
||||
you to debug one or many processes and/or threads in a single window with local_complete control over program
|
||||
execution. This allows you to set breakpoints, stepping line by line through the code on a single thread,
|
||||
or with coordinated groups of processes or threads, and run or halt arbitrary sets of processes or threads.
|
||||
You can reproduce and troubleshoot difficult problems that can occur in concurrent programs that take
|
||||
advantage of threads, OpenMP, MPI, GPUs or coprocessors."""
|
||||
|
||||
toolchain = SYSTEM
|
||||
|
||||
sources = [
|
||||
'%(namelower)s_%(version)s_linux_x86-64.tar',
|
||||
# '%(namelower)s_%(version)s-doc.tar',
|
||||
]
|
||||
|
||||
# licensepath
|
||||
license_file = '/apps/licenses/totalview/license.lic'
|
||||
|
||||
moduleclass = 'debugger'
|
||||
@ -0,0 +1,30 @@
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'torchaudio'
|
||||
version = '0.10.0'
|
||||
versionsuffix = '-PyTorch-1.10.0'
|
||||
|
||||
homepage = 'https://github.com/pytorch/audio'
|
||||
description = """ Data manipulation and transformation for audio signal
|
||||
processing, powered by PyTorch """
|
||||
|
||||
toolchain = {'name': 'fosscuda', 'version': '2020b'}
|
||||
|
||||
# download manually from github
|
||||
# git clone -b orig/release/0.10 https://github.com/pytorch/audio.git
|
||||
# git submodule update --init --recursive
|
||||
#source_urls = ['https://github.com/pytorch/audio/archive']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.8.6'),
|
||||
('SciPy-bundle', '2020.11'),
|
||||
('PyTorch', '1.10.0'),
|
||||
('SoX', '14.4.2', '', True),
|
||||
]
|
||||
|
||||
download_dep_fail = True
|
||||
use_pip = True
|
||||
sanity_pip_check = True
|
||||
|
||||
moduleclass = 'tools'
|
||||
@ -0,0 +1,26 @@
|
||||
name = 'torchvision'
|
||||
version = '0.11.3'
|
||||
local_pytorch_version = '1.10.0'
|
||||
versionsuffix = '-PyTorch-%s' % local_pytorch_version
|
||||
|
||||
homepage = 'https://github.com/pytorch/vision'
|
||||
description = " Datasets, Transforms and Models specific to Computer Vision"
|
||||
|
||||
toolchain = {'name': 'fosscuda', 'version': '2020b'}
|
||||
|
||||
source_urls = ['https://github.com/pytorch/vision/archive']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
checksums = ['b4c51d27589783e6e6941ecaa67b55f6f41633874ec37f80b64a0c92c3196e0c']
|
||||
|
||||
builddependencies = [('CMake', '3.18.4')]
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.8.6'),
|
||||
('Pillow-SIMD', '7.1.2'),
|
||||
('PyTorch', local_pytorch_version),
|
||||
]
|
||||
|
||||
# Defaults. Can be changed with --cuda-compute-capabilities
|
||||
cuda_compute_capabilities = ['3.5', '3.7', '5.2', '6.0', '6.1', '7.0', '7.2', '7.5', '8.0']
|
||||
|
||||
moduleclass = 'vis'
|
||||
21
v/VASP/VASP-6.3.0-VTST-fix.patch
Normal file
21
v/VASP/VASP-6.3.0-VTST-fix.patch
Normal file
@ -0,0 +1,21 @@
|
||||
diff -ru vasp.6.3.0.vtst.orig/src/main.F vasp.6.3.0.vtst/src/main.F
|
||||
--- vasp.6.3.0.vtst.orig/src/main.F 2022-04-07 08:59:17.923790000 +0200
|
||||
+++ vasp.6.3.0.vtst/src/main.F 2022-04-07 09:22:30.232763424 +0200
|
||||
@@ -922,7 +922,7 @@
|
||||
! init all chains (INCAR reader)
|
||||
!-----------------------------------------------------------------------
|
||||
LCHAIN = IMAGES > 0 .AND. .NOT.AFQMC_SET % ACTIVE
|
||||
- IF (LCHAIN) CALL chain_init( T_INFO, IO)
|
||||
+ CALL chain_init( T_INFO, IO)
|
||||
!-----------------------------------------------------------------------
|
||||
!xml finish copying parameters from INCAR to xml file
|
||||
! no INCAR reading from here
|
||||
@@ -3517,7 +3517,7 @@
|
||||
ENDIF
|
||||
|
||||
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
|
||||
- LATT_CUR%A,LATT_CUR%B,IO%IU6)
|
||||
+ TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
|
||||
|
||||
CALL PARALLEL_TEMPERING(NSTEP,T_INFO%NIONS,DYN%POSION,DYN%VEL,TOTEN,TIFOR,DYN%TEBEG,DYN%TEEND, &
|
||||
LATT_CUR%A,LATT_CUR%B,IO%IU6)
|
||||
@ -1,5 +1,5 @@
|
||||
# IT4Innovations 2021
|
||||
# LK
|
||||
# LK JK
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
@ -8,7 +8,7 @@ version = '6.3.0'
|
||||
versionsuffix = '-mkl=sequential-march=znver3'
|
||||
|
||||
homepage = 'http://www.vasp.at'
|
||||
description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
|
||||
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.
|
||||
|
||||
@ -0,0 +1,71 @@
|
||||
# IT4Innovations 2021
|
||||
# LK JK
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'VASP'
|
||||
version = '6.3.0'
|
||||
versionsuffix = '-mkl=sequential-VTST-184'
|
||||
|
||||
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.
|
||||
|
||||
This module has been modified to include the Vast Transition State Theory Tools (VTST). For more information, see https://theory.cm.utexas.edu/vtsttools/index.html.
|
||||
|
||||
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 to use 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.vtst.tgz']
|
||||
# already included in the tgz
|
||||
#patches = ['VASP-6.3.0-VTST-fix.patch']
|
||||
|
||||
prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
|
||||
|
||||
# AMD/intel cpu
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" 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=znver2|" 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 && '
|
||||
|
||||
# VASP uses LIBS as a list of folders
|
||||
prebuildopts += 'unset LIBS && '
|
||||
|
||||
#prebuildopts += 'exit 1'
|
||||
|
||||
buildopts = 'std gam ncl ' # '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