mirror of
https://github.com/triqs/dft_tools
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Merge branch 'vasp' of https://github.com/TRIQS/dft_tools into vasp
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commit
9401bed308
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@ -5,5 +5,6 @@ include_directories(${CMAKE_CURRENT_SOURCE_DIR}/c++/plovasp/atm ${TRIQS_INCLUDE_
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#add_executable(test_atm test2py.cpp)
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#target_link_libraries(test_atm atm_c)
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install(TARGETS atm_c DESTINATION lib)
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add_subdirectory(test)
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@ -62,7 +62,7 @@ def generate_and_output_as_text(conf_filename, vasp_dir):
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pshells, pgroups = generate_plo(pars, el_struct)
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output_as_text(pars, el_struct, pshells, pgroups)
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if __name__ == '__main__':
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def main():
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narg = len(sys.argv)
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if narg < 2:
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raise SystemExit(" Usage: python main.py <conf-file> [<path-to-vasp-calcultaion>]")
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@ -77,3 +77,5 @@ if __name__ == '__main__':
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generate_and_output_as_text(filename, vasp_dir)
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if __name__ == '__main__':
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main()
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