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https://github.com/triqs/dft_tools
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ce4aed3551
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
24 lines
626 B
Python
24 lines
626 B
Python
import os
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from h5 import *
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from triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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import triqs.utility.mpi as mpi
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from triqs_dft_tools.converters import ElkConverter
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#get current working directory path
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cwd = format(os.getcwd())
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#location of test directory
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testdir = cwd+'/elk_equiv_convert'
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#change to test directory
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os.chdir(testdir)
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Converter = ElkConverter(filename='Ni3Al', repacking=True)
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Converter.hdf_file = 'elk_equiv_convert.out.h5'
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Converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff('elk_equiv_convert.out.h5','elk_equiv_convert.ref.h5')
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#return to cwd
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os.chdir(cwd)
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