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new file: b/BLIS/BLIS-0.8.1_fix_dgemm-fpe-signalling-on-broadwell.patch new file: b/BLIS/BLIS-2.2-GCCcore-10.2.0.eb new file: b/BLIS/BLIS-2.2-amd_fix-undefined-reference-blist-abort.patch new file: b/BLIS/BLIS-3.0.1-GCCcore-10.2.0.eb new file: b/Biopython/Biopython-1.72-foss-2020b-Python-2.7.18.eb new file: c/Cordax/Cordax-1.0-Python-2.7.18.eb new file: d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb new file: d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb new file: d/Dakota/Dakota-6.15.0-fix_lapack_detection.patch new file: d/Dakota/Dakota-6.15.0-foss-2021b.eb new file: d/Dakota/Dakota-6.15.0-intel-2021b.eb new file: e/ELPA/ELPA-2020.11.001-fosscuda-2020b.eb new file: f/FoldX/FoldX-5.0.eb new file: f/Forge/Forge-21.1.3.eb new file: g/GROMACS/GROMACS-2018.8-fosscuda-2020b-PLUMED-2.5.6-switch.eb new file: g/GROMACS/GROMACS-2021.4-foss-2020b-PLUMED-2.7.3.eb new file: h/HDF5/HDF5-1.12.1-NVHPC-21.11.eb new file: h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb new file: h/HDF5/HDF5-1.12.1-iimpi-2021b.eb new file: h/HDF5/HDF5-1.12.1-intel-2021b-parallel.eb new file: h/HyperQueue/HyperQueue-0.8.0.eb new file: h/Hypre/Hypre-2.23.0-intel-2020b.eb new file: h/h5py/h5py-3.6.0-intel-2021b.eb new file: l/LAPACK/LAPACK-3.10.0-GCC-11.2.0.eb new file: l/libFLAME/libFLAME-5.2.0-GCCcore-10.2.0.eb new file: m/MaSuRCA/MaSuRCA-4.0.7-foss-2020a-Perl-5.30.2.eb new file: m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_mpipr.eb new file: m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_sockets.eb new file: n/nompi/nompi-2022a.eb new file: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb modified: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenCV/OpenCV-4.5.3-foss-2021a-CUDA-11.3.1-contrib.eb new file: o/OpenCV/OpenCV-4.5.5-foss-2021a-CUDA-11.4.1-contrib.eb new file: o/OpenMPI/OpenMPI-4.1.1-GCC-11.2.0.eb new file: o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0-Java-1.8.0_221.eb new file: o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0.eb modified: p/PETSc/PETSc-3.14.4-intel-2020b.eb modified: p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-patch.eb new file: p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-switch.eb new file: p/PLUMED/PLUMED-2.7.3-foss-2020b.eb modified: p/phonopy/phonopy-2.12.0-conda.eb modified: q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2021b-Python-3.9.6-lowopt.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-NVHPC-21.9.eb new file: r/rocm-cuda2hip/rocm-cuda2hip-4.3.1-gcccuda-2020b.eb new file: s/ScaLAPACK/ScaLAPACK-2.2-NVHPC-21.11.eb new file: t/Tango/Tango.eb new file: t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb new file: v/VASP/VASP-5.4.1-24Jun15-intel-2020b.eb new file: w/Waltz/Waltz.eb new file: y/Yambo/Yambo-5.0.4-intel-2020a.eb
50 lines
1.5 KiB
Plaintext
50 lines
1.5 KiB
Plaintext
# IT4Innovations
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# LK 2022
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easyblock = 'CMakeMake'
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name = 'ScaLAPACK'
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version = '2.2'
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homepage = 'https://www.netlib.org/scalapack/'
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description = """The ScaLAPACK (or Scalable LAPACK) library includes a subset of LAPACK routines
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redesigned for distributed memory MIMD parallel computers."""
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toolchain = {'name': 'NVHPC', 'version': '21.11'}
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toolchainopts = {'pic': True}
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# https://github.com/amd/scalapack/archive/2.2.tar.gz
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source_urls = ['https://github.com/amd/scalapack/archive/']
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sources = ['%(version)s.tar.gz']
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checksums = ['2d64926864fc6d12157b86e3f88eb1a5205e7fc157bf67e7577d0f18b9a7484c']
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builddependencies = [
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('CMake', '3.18.4', '', True),
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]
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dependencies = [
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('OpenMPI', '4.0.6', '-CUDA-11.4.1-v2'),
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('BLIS', '3.0.1'),
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('libFLAME', '5.2.0'),
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]
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# Config Opts based on AOCL User Guide:
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# https://developer.amd.com/wp-content/resources/AOCL_User%20Guide_2.2.pdf
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configopts = '-DBUILD_SHARED_LIBS=ON '
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configopts += '-DBLAS_LIBRARIES="$EBROOTBLIS/lib/libblis-mt.a" '
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configopts += '-DLAPACK_LIBRARIES="$EBROOTLIBFLAME/lib/libflame.a" '
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configopts += '-DCMAKE_C_COMPILER=mpicc '
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configopts += '-DCMAKE_Fortran_COMPILER=mpif90 '
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configopts += '-DUSE_OPTIMIZED_LAPACK_BLAS=ON '
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configopts += '-DUSE_F2C=ON '
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configopts += '-DCMAKE_Fortran_FLAGS="-lpthread -fopenmp $DCMAKE_Fortran_FLAGS" '
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sanity_check_paths = {
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'files': ['lib/libscalapack.%s' % SHLIB_EXT, 'lib64/libscalapack.%s' % SHLIB_EXT],
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'dirs': ["lib", "lib64"],
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}
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moduleclass = 'numlib'
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