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48 lines
1.3 KiB
Plaintext
48 lines
1.3 KiB
Plaintext
# IT4Innovations 2019
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#
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#/apps/easybuild/it4i-easyblocks/easyblocks/w/wien2k.py
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name = 'WIEN2k'
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version = '18.2'
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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': '2018a'}
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sources = ['%(name)s_%(version)s.tar.gz']
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dependencies = [
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('ELPA', '2015.02.002'),
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('FFTW', '3.3.7'),
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('libxc', '4.2.3'),
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]
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osdependencies = ['glib-devel'] # required for libpthread.a
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remote = 'pbsssh'
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wien_mpirun = 'mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_'
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use_remote = True
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mpi_remote = False
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wien_granularity = True
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taskset = 'no'
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tests = [
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# test case 1: NaCl
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('NaCl', '-b', '-i 3', [r'^:DIS.*0.12', 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.*14.*total forces',
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]),
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]
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moduleclass = 'chem'
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