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73860e9992
modified: o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb new file: o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb.1 new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw.eb modified: w/WIEN2k/WIEN2k-23.2-intel-2022a.eb
64 lines
2.0 KiB
Plaintext
64 lines
2.0 KiB
Plaintext
# IT4Innovations
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# LK 2023
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name = 'WIEN2k'
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version = '23.2'
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homepage = 'http://www.wien2k.at/'
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description = """The program package WIEN2k allows to perform electronic structure calculations of solids
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using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave
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((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations.
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WIEN2k is an all-electron scheme including relativistic effects and has many features."""
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toolchain = {'name': 'intel', 'version': '2022a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
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else:
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toolchainopts = {'usempi': True, 'pic': True}
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sources = ['%(name)s_%(version)s.tar']
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patches = [
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'WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch',
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# 'WIEN2k-21.1_fix_system_stderr_redirection.patch',
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]
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checksums = [
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{'WIEN2k_23.2.tar': '8ae0dda4b6d960c37f359b3d4198dd3953058efe2eae94083e91ddd619392cce'},
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{'WIEN2k-21.1_fix_libxc_for_lapw0_mpi.patch': '1cc480a4824d9185ad5918dfc68c47bcb7826114626c8133d573be901bbdca84'},
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{'WIEN2k-21.1_fix_system_stderr_redirection.patch': 'cdba467b0b6f2b310c2e1e2a3e6cabe75f8fd15ee0f7c14f8ef80c7e48073bdd'},
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]
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dependencies = [
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('Python', '3.10.4'),
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('Perl', '5.34.1'),
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('DFT-D3', '3.2.0'),
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('ELPA', '2021.11.001'),
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('FFTW', '3.3.10'),
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('libxc', '5.2.3'),
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]
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osdependencies = [('glibc-devel', 'libc6-dev')] # required for libpthread.a
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# remote = 'pbsssh'
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# If using a Slurm batch system it is highly recommended to use
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# 'srun -n_NP_ _EXEC_' for wien_mpirun
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wien_mpirun = 'mpirun -np _NP_ _EXEC_'
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use_remote = False
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mpi_remote = False
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wien_granularity = True
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taskset = 'no'
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# Change as needed, these are the defaults
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# nmatmax = 19000
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# nume = 6000
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fix_perl_shebang_for = [
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'iniel_pressure_in2reader.pl_lapw',
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'iniel_pressure_reader.pl_lapw',
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'setrmt_lapw',
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'elast_setup_input.pl_lapw',
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'bashtime2csh.pl_lapw',
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]
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moduleclass = 'chem'
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