diff --git a/parser/parser-dftb+/parser_dftb_plus.py b/parser/parser-dftb+/parser_dftb_plus.py index 9642d9dfda427f46f96705fdd2beb1e1e9f17a95..f1b584b953880de8bc21eee3438f4bb490400ecb 100644 --- a/parser/parser-dftb+/parser_dftb_plus.py +++ b/parser/parser-dftb+/parser_dftb_plus.py @@ -32,10 +32,13 @@ class dftb_plusContext(object): eigenvalues = section['x_dftbp_eigenvalues_values'] occ = section['x_dftbp_eigenvalues_occupation'] - if eigenvalues is not None: - backend.addArrayValues('eigenvalues_values', np.asarray(eigenvalues)) - if occ is not None: - backend.addArrayValues('eigenvalues_occupation', np.asarray(occ)) + # DISABLED + # WRONG dimensions, (flat), should be [number_of_spin_channels,number_of_eigenvalues_kpoints,number_of_eigenvalues] + + #if eigenvalues is not None: + # backend.addArrayValues('eigenvalues_values', np.asarray(eigenvalues)) + #if occ is not None: + # backend.addArrayValues('eigenvalues_occupation', np.asarray(occ)) def onClose_section_single_configuration_calculation(self, backend, gIndex, section): diff --git a/src/main/scala/eu/nomad_lab/parsers/DftbPlusParser.scala b/src/main/scala/eu/nomad_lab/parsers/DftbPlusParser.scala index 3d7fbaa9a1fe5f4698f6fb304040590cef477ae5..34f981fe802dfe7bad95976045123e99e085754c 100644 --- a/src/main/scala/eu/nomad_lab/parsers/DftbPlusParser.scala +++ b/src/main/scala/eu/nomad_lab/parsers/DftbPlusParser.scala @@ -37,9 +37,9 @@ object DftbPlusParser extends SimpleExternalParserGenerator( )) :: Nil ), mainFileTypes = Seq("text/.*"), - mainFileRe = """ Fermi distribution function - -""".r, + mainFileRe = """^ Fermi distribution function\s* +\s* +\s*""".r, cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/dftb-plus/parser/parser-dftb+/parser_dftb_plus.py", "--uri", "${mainFileUri}", "${mainFilePath}"), resList = Seq(