From e03effe24f71f6f754f1b5993dddb5f022004d55 Mon Sep 17 00:00:00 2001 From: Lukas Krupcik Date: Thu, 16 Nov 2023 11:12:53 +0100 Subject: [PATCH] new file: a/ABINIT/ABINIT-9.10.3-intel-2022a.eb new file: a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb new file: c/cuQuantum/cuQuantum-23.10.0.6_cuda12-conda.eb new file: g/GPAW/GPAW-23.9.1-intel-2022a.eb --- a/ABINIT/ABINIT-9.10.3-intel-2022a.eb | 71 +++++++++++++++++++ a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb | 33 +++++++++ .../cuQuantum-23.10.0.6_cuda12-conda.eb | 28 ++++++++ g/GPAW/GPAW-23.9.1-intel-2022a.eb | 51 +++++++++++++ 4 files changed, 183 insertions(+) create mode 100644 a/ABINIT/ABINIT-9.10.3-intel-2022a.eb create mode 100644 a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb create mode 100644 c/cuQuantum/cuQuantum-23.10.0.6_cuda12-conda.eb create mode 100644 g/GPAW/GPAW-23.9.1-intel-2022a.eb diff --git a/a/ABINIT/ABINIT-9.10.3-intel-2022a.eb b/a/ABINIT/ABINIT-9.10.3-intel-2022a.eb new file mode 100644 index 00000000..62bdaa17 --- /dev/null +++ b/a/ABINIT/ABINIT-9.10.3-intel-2022a.eb @@ -0,0 +1,71 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'ABINIT' +version = '9.10.3' + +homepage = 'https://www.abinit.org/' +description = """ +ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of +systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using +pseudopotentials and a planewave or wavelet basis. +""" + +toolchain = {'name': 'intel', 'version': '2022a'} +toolchainopts = {'usempi': True, 'openmp': True, 'pic': True} + +source_urls = ['https://www.abinit.org/sites/default/files/packages/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['3f2a9aebbf1fee9855a09dd687f88d2317b8b8e04f97b2628ab96fb898dce49b'] + +builddependencies = [ + ('Python', '3.10.4'), +] +dependencies = [ + ('libxc', '5.2.3'), + ('netCDF', '4.9.0'), + ('netCDF-Fortran', '4.6.0'), + ('HDF5', '1.12.2'), + ('Wannier90', '3.1.0'), +] + +# Ensure MPI with intel wrappers. +configopts = '--with-mpi="yes" ' +configopts += ' FC="mpiifort" CC="mpiicc" CXX="mpiicpc" ' + +# Enable OpenMP +configopts += '--enable-openmp="yes" ' + +# BLAS/Lapack from MKL +configopts += '--with-linalg-flavor=mkl ' + +# FFTW from MKL +configopts += '--with-fft-flavor=dfti ' + +# libxc support +configopts += '--with-libxc=${EBROOTLIBXC} ' + +# hdf5/netcdf4 support +configopts += '--with-netcdf="${EBROOTNETCDF}" ' +configopts += '--with-netcdf-fortran="${EBROOTNETCDFMINFORTRAN}" ' +configopts += '--with-hdf5="${EBROOTHDF5}" ' + +# Wannier90 +configopts += '--with-wannier90="${EBROOTWANNIER90}" ' +preconfigopts = 'export WANNIER90_LIBS="-L$EBROOTWANNIER90/lib -lwannier" && ' + +# Enable double precision for GW calculations +configopts += '--enable-gw-dpc ' + +# 'make check' is just executing some basic unit tests. +# Also running 'make tests_v1' to have some basic validation +runtest = "check && make test_v1" + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in ['abinit', 'aim', 'cut3d', 'conducti', 'mrgddb', 'mrgscr', 'optic']], + 'dirs': ['lib/pkgconfig'], +} + +moduleclass = 'chem' diff --git a/a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb b/a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb new file mode 100644 index 00000000..3b45bd75 --- /dev/null +++ b/a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb @@ -0,0 +1,33 @@ +# IT4Innovations +# LK 2021 + +name = 'ANSYS' +version = '2023R1' +versionsuffix = '-vut' + +homepage = 'http://www.ansys.com' +description = """ANSYS simulation software enables organizations to confidently predict + how their products will operate in the real world. We believe that every product is + a promise of something greater. """ + +toolchain = SYSTEM + +sources = [ + {'filename': '%(name)s%(version)s_LINX64_DISK1.iso', 'extract_cmd': '7z x -aos %s'}, + {'filename': '%(name)s%(version)s_LINX64_DISK2.iso', 'extract_cmd': '7z x -aos %s'}, + {'filename': '%(name)s%(version)s_LINX64_DISK3.iso', 'extract_cmd': '7z x -aos %s'}, +] + +checksums = [ + {'ANSYS2023R1_LINX64_DISK1.iso': 'fa3f75c1fa14ae7cf2da56e9912151b4'}, + {'ANSYS2023R1_LINX64_DISK2.iso': '7cd1c490aeeeede3b8651c747002e4f2'}, + {'ANSYS2023R1_LINX64_DISK3.iso': '677341a8fd5cb45535115345c7dd55b9'}, +] + +osdependencies = [('p7zip', 'p7zip-plugins')] + +import os +license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', 'licence.vut.cz') +license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2325:1715') + +moduleclass = 'tools' diff --git a/c/cuQuantum/cuQuantum-23.10.0.6_cuda12-conda.eb b/c/cuQuantum/cuQuantum-23.10.0.6_cuda12-conda.eb new file mode 100644 index 00000000..c9a234d7 --- /dev/null +++ b/c/cuQuantum/cuQuantum-23.10.0.6_cuda12-conda.eb @@ -0,0 +1,28 @@ +# IT4Innovations +# LK 2023 + +easyblock = "Conda" + +name = 'cuQuantum' +version = '23.10.0' +versionsuffix = '-CUDA-12.2.0-conda' + +homepage = 'http://phonopy.sourceforge.net/phono3py/index.html' +description = """This software calculates phonon-phonon interaction related properties""" + +toolchain = SYSTEM + +dependencies = [ + ('Anaconda3', '2023.07-2'), + ('CUDA', '12.2.0', '', True), +] + +requirements = "cuquantum cuda-version=12 cuquantum-python" +channels = ['conda-forge'] + +sanity_check_paths = { + 'files': [], + 'dirs': ['bin', 'lib'] +} + +moduleclass = 'phys' diff --git a/g/GPAW/GPAW-23.9.1-intel-2022a.eb b/g/GPAW/GPAW-23.9.1-intel-2022a.eb new file mode 100644 index 00000000..1ad22113 --- /dev/null +++ b/g/GPAW/GPAW-23.9.1-intel-2022a.eb @@ -0,0 +1,51 @@ +# IT4Innovations +# LK 2023 + +easyblock = "PythonPackage" + +name = 'GPAW' +version = '23.9.1' + +homepage = 'https://wiki.fysik.dtu.dk/gpaw/' +description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) + method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or + atom-centered basis-functions.""" + +toolchain = {'name': 'intel', 'version': '2022a'} +toolchainopts = {'usempi': True, 'openmp': False} + +source_urls = [PYPI_LOWER_SOURCE] +sources = [SOURCELOWER_TAR_GZ] +patches = [ + ('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1), +] +checksums = [ + {'gpaw-23.9.1.tar.gz': '19a24840b876003528864b7a0b38fc0d456800b83b8666b1f724273660745b47'}, + {'GPAW-20.1.0-Add-Easybuild-configuration-files.patch': + '2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'}, +] + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('ASE', '3.22.1'), + ('libxc', '5.2.3'), + ('ELPA', '2021.11.001'), + ('PyYAML', '6.0'), + ('GPAW-setups', '0.9.20000', '', SYSTEM), +] + +prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py' +preinstallopts = prebuildopts + +download_dep_fail = True +use_pip = True +sanity_pip_check = True + +sanity_check_paths = { + 'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-plot-parallel-timings', + '-runscript', '-setup', '-upfplot']], + 'dirs': ['lib/python%(pyshortver)s/site-packages'] +} + +moduleclass = 'chem'