mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
new file: b/Boost.Python-NumPy/Boost.Python-NumPy-1.83.0-gfbf-2023b.eb
modified: b/Boost/Boost-1.77.0-gompi-2021a.eb modified: c/CMake/CMake-3.16.2.eb new file: e/ELPA/ELPA-2019.11.001-intel-2021a.eb modified: e/ELPA/ELPA-2023.11.001-intel-2023b.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a.eb modified: i/IOTK/IOTK-1.2.2-intel-2020a.eb modified: j/Java/Java-1.8.0_221.eb modified: n/NVHPC/NVHPC-21.9.eb modified: n/netCDF-Fortran/netCDF-Fortran-4.5.2-intel-2020a.eb modified: n/netCDF/netCDF-4.7.3-intel-2020a.eb new file: p/PETSc/PETSc-3.21.2-foss-2022b.eb new file: p/petsc4py/petsc4py-3.21.2-foss-2022b.eb modified: q/QMCPACK/QMCPACK-3.14.0-foss-2021a-Python-3.9.5.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2020a-MaX.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023b-gpu.eb new file: s/SLEPc/SLEPc-3.21.1-foss-2022b.eb new file: s/slepc4py/slepc4py-3.21.1-foss-2022b.eb new file: s/sqsgenerator/sqsgenerator-0.3-conda.eb modified: s/sqsgenerator/sqsgenerator-0.3-foss-2023b-Python-3.11.5.eb new file: y/Yambo/Yambo-5.2.3-intel-2020a.eb
This commit is contained in:
Lukas Krupcik
parent
6d83cefa57
commit
914c775b08
28
b/Boost.Python-NumPy/Boost.Python-NumPy-1.83.0-gfbf-2023b.eb
Normal file
28
b/Boost.Python-NumPy/Boost.Python-NumPy-1.83.0-gfbf-2023b.eb
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@ -0,0 +1,28 @@
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# IT4Innovations
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# LK 2024
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easyblock = 'EB_Boost'
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name = 'Boost.Python-NumPy'
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version = '1.83.0'
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homepage = 'https://boostorg.github.io/python'
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description = """Boost.Python is a C++ library which enables seamless interoperability between C++
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and the Python programming language."""
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toolchain = {'name': 'gfbf', 'version': '2023b'}
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toolchainopts = {'pic': True}
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source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
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sources = ['boost_1_83_0.tar.gz']
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checksums = ['c0685b68dd44cc46574cce86c4e17c0f611b15e195be9848dfd0769a0a207628']
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dependencies = [
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('Boost', '1.83.0'),
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('Python', '3.11.5'),
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('SciPy-bundle', '2023.11'),
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]
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only_python_bindings = True
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moduleclass = 'lib'
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@ -11,6 +11,7 @@ toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
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sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
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checksums = ['5347464af5b14ac54bb945dc68f1dd7c56f0dad7262816b956138fc53bcc0131']
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dependencies = [
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('bzip2', '1.0.8', '', True),
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@ -13,6 +13,7 @@ toolchain = SYSTEM
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source_urls = ['http://www.cmake.org/files/v%(version_major_minor)s']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['8c09786ec60ca2be354c29829072c38113de9184f29928eb9da8446a5f2ce6a9']
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configopts = '-- -DCMAKE_USE_OPENSSL=1'
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29
e/ELPA/ELPA-2019.11.001-intel-2021a.eb
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29
e/ELPA/ELPA-2019.11.001-intel-2021a.eb
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@ -0,0 +1,29 @@
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#IT4Innovations
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#LK 2024
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name = 'ELPA'
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version = '2019.11.001'
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homepage = 'https://elpa.mpcdf.mpg.de'
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description = """Eigenvalue SoLvers for Petaflop-Applications ."""
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toolchain = {'name': 'intel', 'version': '2021a'}
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toolchainopts = {'openmp': True, 'usempi': True}
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source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357']
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builddependencies = [
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('Autotools', '20210128'),
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# remove_xcompiler script requires 'python' command,
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# manual_cpp script requires 'python' command and is not compatible yet with Python 3
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# ('Python', '2.7.18'),
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]
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# When building in parallel, the file test_setup_mpi.mod is sometimes
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# used before it is built, leading to an error. This must be a bug in
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# the makefile affecting parallel builds.
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maxparallel = 1
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moduleclass = 'math'
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@ -1,5 +1,10 @@
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# IT4Innovations
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# LK 2024
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##
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# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
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#
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# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de>, Alan O'Cais <a.ocais@fz-juelich.de>
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# License:: MIT/GPL
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#
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##
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name = 'ELPA'
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version = '2023.11.001'
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@ -8,7 +13,12 @@ homepage = 'https://elpa.mpcdf.mpg.de/'
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description = """Eigenvalue SoLvers for Petaflop-Applications."""
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toolchain = {'name': 'intel', 'version': '2023b'}
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toolchainopts = {'openmp': True, 'usempi': True}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True}
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source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%(version)s/']
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sources = ['elpa-new_release_%(version)s.tar.gz']
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@ -35,13 +45,16 @@ builddependencies = [
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preconfigopts = './autogen.sh && '
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preconfigopts += 'export LDFLAGS="-lm $LDFLAGS" && '
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preconfigopts += 'autoreconf && '
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preconfigopts = "export FC='mpiifort' && "
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preconfigopts += "export CC='mpicc' && "
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preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && '
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preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && '
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preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && '
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preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && '
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# If the build is running in a batch job, make sure Intel libmpi does
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# not try to use Slurm to run the MPI_THREAD test code that ELPA's
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# configure is running without "mpirun".
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preconfigopts += 'unset SLURM_JOBID && unset SLURM_NODELIST && unset I_MPI_PMI_LIBRARY && '
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configopts = '--without-threading-support-check-during-build '
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# When building in parallel, the file test_setup_mpi.mod is sometimes
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# used before it is built, leading to an error. This must be a bug in
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# the makefile affecting parallel builds.
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maxparallel = 1
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moduleclass = 'math'
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@ -8,11 +8,12 @@ description = """HDF5 is a unique technology suite that makes possible the manag
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extremely large and local_complex data collections."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'pic': True, 'usempi': False}
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = [
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'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['5f9a3ee85db4ea1d3b1fa9159352aebc2af72732fc2f58c96a3f0768dba0e9aa']
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dependencies = [
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('zlib', '1.2.11'),
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@ -11,6 +11,10 @@ simplified access to tagged files formatted using some specific rule."""
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source_urls = ['https://github.com/yambo-code/yambo/files/962173']
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sources = ['iotk-y1.2.2.tar.gz']
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checksums = [
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'c0a4eb19f3e885d83d7afa52eb90658fba7cb1cb6e66049866a98dcc980de543',
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'e0536c490ce57e60ba6e10c54f1b9baf9c4d6cd6c18be8a4d2f7a4e685200df2'
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]
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toolchain = {'name': 'intel', 'version': '2020a'}
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@ -1,3 +1,6 @@
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# IT4Innovations
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# LK 2024
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name = 'Java'
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version = "1.8.0_221"
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@ -12,5 +15,6 @@ toolchain = SYSTEM
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(local_vp, local_vs) = version.split('_')
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local_altver = '%su%s' % (local_vp.split('.')[1], local_vs)
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sources = ['jdk-%s-linux-x64.tar.gz' % local_altver]
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checksums = ['bac52b7f120a03c4c0815ca8fc77c02a8f3db2ded121ffad7449525f377e2479']
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moduleclass = 'lang'
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@ -14,6 +14,7 @@ accept_eula = True
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source_urls = ['https://developer.download.nvidia.com/hpc-sdk/%(version)s/']
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local_tarball_tmpl = 'nvhpc_2021_%%(version_major)s%%(version_minor)s_Linux_%s_cuda_multi.tar.gz'
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sources = [local_tarball_tmpl % '%(arch)s']
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checksums = ['7de6a6880fd7e59afe0dee51f1fae4d3bff1ca0fb8ee234b24e1f2fdff23ffc9']
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#local_gccver = '10.2.0'
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#dependencies = [
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@ -13,6 +13,7 @@ toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['0b05c629c70d6d224a3be28699c066bfdfeae477aea211fbf034d973a8309b49']
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builddependencies = [
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('M4', '1.4.18'),
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@ -15,6 +15,7 @@ sources = ['v%(version)s.tar.gz']
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source_urls = [
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'https://github.com/Unidata/netcdf-c/archive/'
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]
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checksums = ['05d064a2d55147b83feff3747bea13deb77bef390cb562df4f9f9f1ce147840d']
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dependencies = [
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('HDF5', '1.10.6', '', ('iimpi', '2020a')),
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42
p/PETSc/PETSc-3.21.2-foss-2022b.eb
Normal file
42
p/PETSc/PETSc-3.21.2-foss-2022b.eb
Normal file
@ -0,0 +1,42 @@
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# IT4Innovations
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# LK 2024
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name = 'PETSc'
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version = '3.21.2'
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homepage = 'https://www.mcs.anl.gov/petsc'
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description = """PETSc, pronounced PET-see (the S is silent), is a suite of data structures and routines for the
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scalable (parallel) solution of scientific applications modeled by partial differential equations."""
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toolchain = {'name': 'foss', 'version': '2022b'}
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toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
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source_urls = ['https://gitlab.com/petsc/petsc/-/archive/v%(version)s/']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['11c69217df68a8b8a666b684560354449fa7e0b6ff8926288bd84722bffbe1ce']
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builddependencies = [('CMake', '3.24.3')]
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dependencies = [
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('Python', '3.10.8'),
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('SciPy-bundle', '2023.02'), #Karolina failed
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('Boost', '1.81.0'),
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('METIS', '5.1.0'),
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('SCOTCH', '7.0.3'),
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('MUMPS', '5.6.1', '-metis'),
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('SuiteSparse', '5.13.0', '-METIS-5.1.0'),
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('Hypre', '2.27.0'),
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('ParMETIS', '4.0.3'),
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('SuperLU_DIST', '8.1.2'),
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('mpi4py', '3.1.4'),
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]
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configopts = '--LIBS="$LIBS -lrt" --with-mpi4py=0 '
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shared_libs = 1
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# only required when building PETSc in a SLURM job environment
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# configopts += '--with-batch=1 --known-mpi-shared-libraries=1 --known-64-bit-blas-indices=0 '
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# prebuildopts = "srun ./conftest-arch-linux2-c-opt && ./reconfigure-arch-linux2-c-opt.py && "
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moduleclass = 'numlib'
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30
p/petsc4py/petsc4py-3.21.2-foss-2022b.eb
Normal file
30
p/petsc4py/petsc4py-3.21.2-foss-2022b.eb
Normal file
@ -0,0 +1,30 @@
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# IT4Innovations
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# LK 2024
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easyblock = 'PythonPackage'
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name = 'petsc4py'
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version = '3.21.2'
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homepage = 'https://gitlab.com/petsc/petsc'
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description = """petsc4py are Python bindings for PETSc, the Portable,
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Extensible Toolchain for Scientific Computation."""
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toolchain = {'name': 'foss', 'version': '2022b'}
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sources = [SOURCE_TAR_GZ]
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checksums = ['6ce1e1a45407da300c6869d0d9abe17b5b077424aa4895713642dda0bb19ab4e']
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dependencies = [
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('Python', '3.10.8'),
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('SciPy-bundle', '2023.02'),
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('PETSc', version),
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]
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download_dep_fail = True
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use_pip = True
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sanity_pip_check = True
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sanity_check_commands = ["python -c 'from petsc4py import PETSc'"]
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moduleclass = 'tools'
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@ -16,6 +16,7 @@ toolchainopts = {'opt': True, 'pic': True, 'usempi': True}
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source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['08bf712423c5ff8d983ba13c1892e767515f0996e865dff38f66d151d3de9548']
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||||
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||||
builddependencies = [('CMake', '3.20.1')]
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57
q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2020a-MaX.eb
Normal file
57
q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2020a-MaX.eb
Normal file
@ -0,0 +1,57 @@
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# IT4Innovations
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# LK 2024
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name = 'QuantumESPRESSO'
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version = '6.7'
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versionsuffix = '-MaX'
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||||
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||||
homepage = 'https://www.quantum-espresso.org'
|
||||
description = """Quantum ESPRESSO is an integrated suite of computer codes
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||||
for electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials
|
||||
(both norm-conserving and ultrasoft).
|
||||
"""
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||||
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toolchain = {'name': 'intel', 'version': '2020a'}
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||||
import os
|
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True}
|
||||
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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||||
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) && "
|
||||
|
||||
source_urls = [
|
||||
'https://github.com/QEF/q-e/releases/download/qe-%(version)s.0/',
|
||||
'https://github.com/dceresoli/qe-gipaw/archive/',
|
||||
'https://github.com/wannier-developers/wannier90/archive/',
|
||||
'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)sMaX-Release/'
|
||||
]
|
||||
sources = [
|
||||
'q-e-qe-%(version)sMaX-Release.tar.gz',
|
||||
{'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)sMaX.tar.gz'},
|
||||
{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
|
||||
]
|
||||
checksums = [
|
||||
'fe0ce74ff736b10d2a20c9d59025c01f88f86b00d229c123b1791f1edd7b4315', # qe-6.7-MaX
|
||||
'95d2ed2f4d27f044dba171bdf8c1913a67ebc8846ed3463462828f2d414a2a61', # qe-gipaw-%(version)s.tar.gz
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||||
'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('HDF5', '1.10.6'),
|
||||
('ELPA', '2019.11.001'),
|
||||
('libxc', '5.1.5'),
|
||||
]
|
||||
|
||||
# The third party packages should be installed separately and added as
|
||||
# dependencies. The exception is w90, which is force built, and gipaw
|
||||
# which depends on qe source
|
||||
buildopts = 'all gwl xspectra couple epw gipaw w90'
|
||||
|
||||
# parallel build tends to fail
|
||||
parallel = 1
|
||||
|
||||
moduleclass = 'chem'
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||||
56
q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2021a.eb
Normal file
56
q/QuantumESPRESSO/QuantumESPRESSO-7.2-intel-2021a.eb
Normal file
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||||
# IT4Innovations
|
||||
# LK 2024
|
||||
|
||||
name = 'QuantumESPRESSO'
|
||||
version = '7.2'
|
||||
|
||||
homepage = 'https://www.quantum-espresso.org'
|
||||
description = """Quantum ESPRESSO is an integrated suite of computer codes
|
||||
for electronic-structure calculations and materials modeling at the nanoscale.
|
||||
It is based on density-functional theory, plane waves, and pseudopotentials
|
||||
(both norm-conserving and ultrasoft).
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2021a'}
|
||||
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2'}
|
||||
else:
|
||||
toolchainopts = {'usempi': True, 'openmp': True}
|
||||
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
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) && "
|
||||
|
||||
source_urls = [
|
||||
'https://github.com/QEF/q-e/releases/download/qe-%(version)s.0/',
|
||||
'https://github.com/dceresoli/qe-gipaw/archive/',
|
||||
'https://github.com/wannier-developers/wannier90/archive/',
|
||||
'https://github.com/QEF/q-e/archive/refs/tags/'
|
||||
]
|
||||
sources = [
|
||||
'qe-%(version)s.tar.gz',
|
||||
{'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz'},
|
||||
{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
|
||||
]
|
||||
checksums = [
|
||||
'b348a4a7348b66a73545d9ca317a2645755c98d343c1cfe8def475ad030808c0', # qe-%(version)s.tar.gz
|
||||
'c27e4277287b519de2c45189d5509a0962c8edf2d7e16994f671c2c9d4731e05', # qe-gipaw-%(version)s.tar.gz
|
||||
'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('HDF5', '1.10.7'),
|
||||
('ELPA', '2021.05.001'),
|
||||
('libxc', '5.1.5'),
|
||||
]
|
||||
|
||||
# The third party packages should be installed separately and added as
|
||||
# dependencies. The exception is w90, which is force built, and gipaw
|
||||
# which depends on qe source
|
||||
buildopts = 'all gwl xspectra couple epw gipaw w90'
|
||||
|
||||
# parallel build tends to fail
|
||||
parallel = 1
|
||||
|
||||
moduleclass = 'chem'
|
||||
56
q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2021a.eb
Normal file
56
q/QuantumESPRESSO/QuantumESPRESSO-7.3-intel-2021a.eb
Normal file
@ -0,0 +1,56 @@
|
||||
# IT4Innovations
|
||||
# LK 2024
|
||||
|
||||
name = 'QuantumESPRESSO'
|
||||
version = '7.3'
|
||||
|
||||
homepage = 'https://www.quantum-espresso.org'
|
||||
description = """Quantum ESPRESSO is an integrated suite of computer codes
|
||||
for electronic-structure calculations and materials modeling at the nanoscale.
|
||||
It is based on density-functional theory, plane waves, and pseudopotentials
|
||||
(both norm-conserving and ultrasoft).
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2021a'}
|
||||
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2'}
|
||||
else:
|
||||
toolchainopts = {'usempi': True, 'openmp': True}
|
||||
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
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) && "
|
||||
|
||||
source_urls = [
|
||||
'https://github.com/QEF/q-e/releases/download/qe-%(version)s.0/',
|
||||
'https://github.com/dceresoli/qe-gipaw/archive/',
|
||||
'https://github.com/wannier-developers/wannier90/archive/',
|
||||
'https://github.com/QEF/q-e/archive/refs/tags/'
|
||||
]
|
||||
sources = [
|
||||
'qe-%(version)s.tar.gz',
|
||||
{'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz'},
|
||||
{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
|
||||
]
|
||||
checksums = [
|
||||
'edc2a0f3315c69966df4f82ec86ab9f682187bc9430ef6d2bacad5f27f08972c', # qe-%(version)s.tar.gz
|
||||
'ef5bc80172a3f0b2631120a17fb7caeb95c6b9ac98dcbbcec0d98b7ca871e8ca', # qe-gipaw-%(version)s.tar.gz
|
||||
'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('HDF5', '1.10.7'),
|
||||
('ELPA', '2021.05.001'),
|
||||
('libxc', '5.1.5'),
|
||||
]
|
||||
|
||||
# The third party packages should be installed separately and added as
|
||||
# dependencies. The exception is w90, which is force built, and gipaw
|
||||
# which depends on qe source
|
||||
buildopts = 'all gwl xspectra couple epw gipaw w90'
|
||||
|
||||
# parallel build tends to fail
|
||||
parallel = 1
|
||||
|
||||
moduleclass = 'chem'
|
||||
61
q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023b-gpu.eb
Normal file
61
q/QuantumESPRESSO/QuantumESPRESSO-7.3.1-intel-2023b-gpu.eb
Normal file
@ -0,0 +1,61 @@
|
||||
# IT4Innovations
|
||||
# LK 2024
|
||||
|
||||
name = 'QuantumESPRESSO'
|
||||
version = '7.2'
|
||||
versionsuffix = '-gpu'
|
||||
|
||||
homepage = 'https://www.quantum-espresso.org'
|
||||
description = """Quantum ESPRESSO is an integrated suite of computer codes
|
||||
for electronic-structure calculations and materials modeling at the nanoscale.
|
||||
It is based on density-functional theory, plane waves, and pseudopotentials
|
||||
(both norm-conserving and ultrasoft).
|
||||
"""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2023b'}
|
||||
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2'}
|
||||
else:
|
||||
toolchainopts = {'usempi': True, 'openmp': True}
|
||||
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
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) && "
|
||||
|
||||
source_urls = [
|
||||
'https://github.com/QEF/q-e/releases/download/qe-%(version)s.0/',
|
||||
'https://github.com/dceresoli/qe-gipaw/archive/',
|
||||
'https://github.com/wannier-developers/wannier90/archive/',
|
||||
'https://github.com/QEF/q-e/archive/refs/tags/'
|
||||
]
|
||||
sources = [
|
||||
'qe-%(version)s.tar.gz',
|
||||
{'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz'},
|
||||
{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
|
||||
]
|
||||
checksums = [
|
||||
'b348a4a7348b66a73545d9ca317a2645755c98d343c1cfe8def475ad030808c0', # qe-%(version)s.tar.gz
|
||||
'c27e4277287b519de2c45189d5509a0962c8edf2d7e16994f671c2c9d4731e05', # qe-gipaw-%(version)s.tar.gz
|
||||
'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('HDF5', '1.14.3'),
|
||||
('ELPA', '2023.11.001'),
|
||||
('libxc', '6.2.2'),
|
||||
('CUDA', '12.4.0', '', True),
|
||||
]
|
||||
|
||||
# config
|
||||
configopts = '–with-cuda'
|
||||
|
||||
# The third party packages should be installed separately and added as
|
||||
# dependencies. The exception is w90, which is force built, and gipaw
|
||||
# which depends on qe source
|
||||
buildopts = 'all gwl xspectra couple epw gipaw w90'
|
||||
|
||||
# parallel build tends to fail
|
||||
parallel = 1
|
||||
|
||||
moduleclass = 'chem'
|
||||
24
s/SLEPc/SLEPc-3.21.1-foss-2022b.eb
Normal file
24
s/SLEPc/SLEPc-3.21.1-foss-2022b.eb
Normal file
@ -0,0 +1,24 @@
|
||||
# IT4Innovations
|
||||
# LK 2024
|
||||
|
||||
name = 'SLEPc'
|
||||
version = '3.21.1'
|
||||
|
||||
homepage = 'https://slepc.upv.es'
|
||||
description = """SLEPc (Scalable Library for Eigenvalue Problem Computations) is a software library for the solution
|
||||
of large scale sparse eigenvalue problems on parallel computers. It is an extension of PETSc and can be used for
|
||||
either standard or generalized eigenproblems, with real or complex arithmetic. It can also be used for computing a
|
||||
partial SVD of a large, sparse, rectangular matrix, and to solve quadratic eigenvalue problems."""
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2022b'}
|
||||
toolchainopts = {'usempi': True, 'openmp': True}
|
||||
|
||||
source_urls = ['https://slepc.upv.es/download/distrib']
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
checksums = ['beb33f0a15c3ce81744b15ad09ddf84dae70dbf3475c5ef032b8549ab87d6d8a']
|
||||
|
||||
dependencies = [('PETSc', '3.21.2')]
|
||||
|
||||
petsc_arch = 'installed-arch-linux2-c-opt'
|
||||
|
||||
moduleclass = 'numlib'
|
||||
29
s/slepc4py/slepc4py-3.21.1-foss-2022b.eb
Normal file
29
s/slepc4py/slepc4py-3.21.1-foss-2022b.eb
Normal file
@ -0,0 +1,29 @@
|
||||
# IT4Innovations
|
||||
# LK 2024
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'slepc4py'
|
||||
version = '3.21.1'
|
||||
|
||||
homepage = 'https://bitbucket.org/slepc/slepc4py'
|
||||
description = "Python bindings for SLEPc, the Scalable Library for Eigenvalue Problem Computations."
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2022b'}
|
||||
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
checksums = ['bc8e0e270643eef9b63b249080b8fe4433be0b697d55032d9f768ef310bd7b07']
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.10.8'),
|
||||
('SLEPc', '3.21.1'),
|
||||
('petsc4py', '3.21.2'),
|
||||
]
|
||||
|
||||
download_dep_fail = True
|
||||
use_pip = True
|
||||
sanity_pip_check = True
|
||||
|
||||
sanity_check_commands = ["python -c 'from slepc4py import SLEPc'"]
|
||||
|
||||
moduleclass = 'tools'
|
||||
27
s/sqsgenerator/sqsgenerator-0.3-conda.eb
Normal file
27
s/sqsgenerator/sqsgenerator-0.3-conda.eb
Normal file
@ -0,0 +1,27 @@
|
||||
# IT4Innovations
|
||||
# LK 2024
|
||||
|
||||
easyblock = "Conda"
|
||||
|
||||
name = 'sqsgenerator'
|
||||
version = '0.3'
|
||||
versionsuffix = '-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'),
|
||||
]
|
||||
|
||||
requirements = "%(namelower)s numpy"
|
||||
channels = ['conda-forge']
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/sqsgen'],
|
||||
'dirs': ['bin', 'lib']
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
@ -25,14 +25,19 @@ builddependencies = [
|
||||
dependencies = [
|
||||
('Python', '3.11.5'),
|
||||
('GMP', '6.3.0'),
|
||||
('Boost', '1.83.0'),
|
||||
('SciPy-bundle', '2023.11'),
|
||||
# ('pymatgen', '2022.0.12'),
|
||||
('Boost.Python-NumPy', '1.83.0'),
|
||||
]
|
||||
|
||||
use_pip = True
|
||||
|
||||
#SQS_Boost_INCLUDE_DIR="${CONDA_PREFIX}/include" \
|
||||
#SQS_Boost_LIBRARY_DIR_RELEASE="${CONDA_PREFIX}/lib" \
|
||||
#CMAKE_CXX_COMPILER="x86_64-conda-linux-gnu-g++" \
|
||||
#CMAKE_CXX_FLAGS="-DNDEBUG -O2 -mtune=native -march=native" \ # optional
|
||||
|
||||
preinstallopts = 'pip install --prefix=%(installdir)s --no-deps --no-build-isolation -r docs/requirements.txt && '
|
||||
preinstallopts += 'SQS_BOOST_ROOT=$EBROOTBOOST '
|
||||
preinstallopts += 'SQS_BOOST_INCLUDE_DIR=$EBROOTBOOST/include '
|
||||
preinstallopts += 'SQS_Boost_LIBRARY_DIR_RELEASE=$EBROOTBOOST/lib '
|
||||
preinstallopts += 'SQS_USE_MPI=ON '
|
||||
|
||||
sanity_check_paths = {
|
||||
|
||||
61
y/Yambo/Yambo-5.2.3-intel-2020a.eb
Normal file
61
y/Yambo/Yambo-5.2.3-intel-2020a.eb
Normal file
@ -0,0 +1,61 @@
|
||||
# IT4Innovations
|
||||
# LK 2024
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'Yambo'
|
||||
version = '5.2.3'
|
||||
|
||||
homepage = 'http://www.yambo-code.org'
|
||||
description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.
|
||||
Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
|
||||
else:
|
||||
toolchainopts = {'usempi': True}
|
||||
|
||||
source_urls = ['https://github.com/yambo-code/yambo/archive/refs/tags/']
|
||||
sources = ['%(version)s.tar.gz']
|
||||
checksums = [
|
||||
'a6168d1fa820af857ac51217bd6ad26dda4cc89c07e035bd7dc230038ae1ab9c', # 5.2.3
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('netCDF-Fortran', '4.5.2'),
|
||||
('libxc', '5.1.5'),
|
||||
('IOTK', '1.2.2'),
|
||||
]
|
||||
|
||||
#with_configure = True
|
||||
|
||||
#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" '
|
||||
#configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" '
|
||||
#configopts += '--with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" '
|
||||
#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" '
|
||||
#configopts += '--with-hdf5-path=$EBROOTHDF5 '
|
||||
#configopts += '--with-libxc-path=$EBROOTLIBXC '
|
||||
#configopts += '--enable-iotk '
|
||||
#onfigopts += '--with-iotk-path=$EBROOTIOTK '
|
||||
#configopts += '--enable-dp --enable-memory-profile --disable-open-mp '
|
||||
|
||||
prebuildopts = './configure --build=x86_64-pc-linux-gnu --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp && '
|
||||
|
||||
buildopts = 'all'
|
||||
|
||||
parallel = 1
|
||||
|
||||
files_to_copy = [
|
||||
(['bin/*'], 'bin'),
|
||||
(['lib/*.a'], 'lib'),
|
||||
(['include/*'], 'include'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
Loading…
x
Reference in New Issue
Block a user