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new file: h/Horovod/Horovod-0.27.0-foss-2021a-CUDA-11.7.0-TensorFlow-2.10.1.eb modified: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb modified: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.9-CUDA-11.4.1-v2.eb modified: o/OpenMPI/OpenMPI-4.0.7-NVHPC-21.9-CUDA-11.4.1.eb modified: o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0-v2.eb modified: o/OpenMPI/OpenMPI-4.1.2-NVHPC-22.2-CUDA-11.6.0.eb new file: s/Siesta/Siesta-4.1.5-intel-2022a.eb new file: t/TensorFlow/TensorFlow-1.13.1-fosscuda-2019a-Python-3.7.2.eb new file: t/TensorFlow/TensorFlow-2.10.1-foss-2022a-CUDA-11.7.0.eb new file: t/TensorFlow/TensorFlow-2.5.0-fosscuda-2020b.eb new file: t/TensorFlow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb new file: t/TensorFlow/TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch new file: t/TensorFlow/TensorFlow-2.8.4_resolve-gcc-symlinks.patch new file: t/TensorFlow/TensorFlow-2.9.1_fix-include-def.patch new file: t/TensorFlow/TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch new file: t/TensorFlow/TensorFlow-2.9.1_remove-libclang-and-io-gcs-deps.patch new file: t/TensorFlow/TensorFlow-2.9.1_test.patch new file: t/TensorFlow/TensorFlow-test.eb new file: t/TensorFlow/Tensorflow-1.1.0-CUDA-7.5.18-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.1.0-CUDA-8.0.44-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.1.0-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.12.0-GCC-6.3.0-2.27-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.2.0-GCC-7.1.0-2.28.eb new file: t/TensorFlow/Tensorflow-1.2.1-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.6.0rc0-CUDA-9.0.176-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-1.6.0rc0-Python-3.6.1.eb new file: t/TensorFlow/Tensorflow-Python-3.6.1.eb new file: t/TensorFlow/old-TensorFlow-2.10.0-foss-2022a-CUDA-11.7.0.eb new file: w/WIEN2k/WIEN2k-23.2-intel-2021a.eb new file: w/WIEN2k/WIEN2k-23.2-intel-2022a.eb deleted: t/Tensorflow/TensorFlow-1.13.1-fosscuda-2019a-Python-3.7.2.eb deleted: t/Tensorflow/TensorFlow-2.10.1-foss-2022a-CUDA-11.7.0.eb deleted: t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb deleted: t/Tensorflow/TensorFlow-2.7.1-foss-2021b-CUDA-11.4.1.eb deleted: t/Tensorflow/TensorFlow-2.8.4_exclude-xnnpack-on-ppc.patch deleted: t/Tensorflow/TensorFlow-2.8.4_resolve-gcc-symlinks.patch deleted: t/Tensorflow/TensorFlow-2.9.1_fix-include-def.patch deleted: t/Tensorflow/TensorFlow-2.9.1_remove-duplicate-gpu-tests.patch deleted: t/Tensorflow/TensorFlow-2.9.1_remove-libclang-and-io-gcs-deps.patch deleted: t/Tensorflow/TensorFlow-2.9.1_test.patch deleted: t/Tensorflow/TensorFlow-test.eb deleted: t/Tensorflow/Tensorflow-1.1.0-CUDA-7.5.18-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.1.0-CUDA-8.0.44-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.1.0-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.12.0-GCC-6.3.0-2.27-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.2.0-GCC-7.1.0-2.28.eb deleted: t/Tensorflow/Tensorflow-1.2.1-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.6.0rc0-CUDA-9.0.176-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-1.6.0rc0-Python-3.6.1.eb deleted: t/Tensorflow/Tensorflow-Python-3.6.1.eb deleted: t/Tensorflow/old-TensorFlow-2.10.0-foss-2022a-CUDA-11.7.0.eb
74 lines
2.2 KiB
Plaintext
74 lines
2.2 KiB
Plaintext
# IT4Innovations 2023
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# JK
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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': '2021a'}
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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':
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# 'cdba467b0b6f2b310c2e1e2a3e6cabe75f8fd15ee0f7c14f8ef80c7e48073bdd'},
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]
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dependencies = [
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('Python', '3.9.5'),
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('Perl', '5.32.1'),
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('DFT-D3', '3.2.0'),
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('ELPA', '2021.05.001'),
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('FFTW', '3.3.9'),
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('libxc', '5.1.5'),
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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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tests = [
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# test case 1: NaCl
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('NaCl', '-b', '-i 3', [r'^:DIS.*0.1', r'^:ENE.*-1248.14']),
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# test case 2: TiO2
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('TiO2',
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'-b -numk 1000 -rkmax 7.5',
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'-in1ef -cc 0.00001 -fc 0.5 -i 100',
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[
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r'^:ENE.*-4018.07',
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r'^:FGL001.*\s+[0.]+\s+[0.]+\s+[0.]+\s+total forces',
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r'^:FGL002.*15.*total forces',
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]),
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]
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moduleclass = 'chem'
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