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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
55 lines
1.9 KiB
Plaintext
55 lines
1.9 KiB
Plaintext
# JK 2022
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name = 'QuantumESPRESSO'
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version = '6.7'
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homepage = 'https://www.quantum-espresso.org'
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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
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(both norm-conserving and ultrasoft).
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"""
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toolchain = {'name': 'intel', 'version': '2021a'}
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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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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) && "
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source_urls = [
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'https://github.com/QEF/q-e/releases/download/qe-%(version)s.0/',
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'https://github.com/dceresoli/qe-gipaw/archive/',
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'https://github.com/wannier-developers/wannier90/archive/'
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]
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sources = [
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'qe-%(version)s-ReleasePack.tgz',
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{'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)sMaX.tar.gz'},
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{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
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]
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checksums = [
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'8f06ea31ae52ad54e900a2f51afd5c70f78096d9dcf39c86c2b17dccb1ec9c87', # qe-6.7-ReleasePack.tgz
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'95d2ed2f4d27f044dba171bdf8c1913a67ebc8846ed3463462828f2d414a2a61', # qe-gipaw-%(version)s.tar.gz
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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]
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dependencies = [
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('HDF5', '1.10.7'),
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('ELPA', '2021.05.001'),
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('libxc', '5.1.5'),
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]
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# The third party packages should be installed separately and added as
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# dependencies. The exception is w90, which is force built, and gipaw
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# which depends on qe source
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buildopts = 'all gwl xspectra couple epw gipaw w90'
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# parallel build tends to fail
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parallel = 1
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moduleclass = 'chem'
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