mirror of
https://github.com/triqs/dft_tools
synced 2024-11-13 01:23:50 +01:00
11d394fd5b
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
37 lines
1.3 KiB
Python
37 lines
1.3 KiB
Python
################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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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 Wien2kConverter
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Converter = Wien2kConverter(filename='SrVO3')
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Converter.hdf_file = 'wien2k_convert.out.h5'
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Converter.convert_dft_input()
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Converter.convert_parproj_input()
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if mpi.is_master_node():
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h5diff('wien2k_convert.out.h5','wien2k_convert.ref.h5')
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