meta 2.0 changes

parser/parser-dftb+/parser_dftb_plus.py

@@ -62,7 +62,9 @@ class dftb_plusContext(object):
            if forces is not None:
               atom_force.append(forces)
         if atom_force:
+           fId = backend.openSection('section_atom_forces')
            backend.addArrayValues('atom_forces', np.transpose(np.asarray(atom_force)))
+           backend.closeSection('section_atom_forces', fId)
 
     def onClose_section_system(self, backend, gIndex, section):
     
@@ -101,7 +103,7 @@ mainFileDescription = SM(
                   sections   = ['section_system','section_topology','section_molecule_type'],
                   subMatchers = [
                       SM(r"\s*Coordinates of moved atoms\s*\(?(au)?\)?:"),
-                      SM(r"\s*(?P<atom>\d+)\s*(?P<x_dftbp_atom_positions_X__bohr>[+-]?\d+\.\d+)\s*(?P<x_dftbp_atom_positions_Y__bohr>[+-]?\d+\.\d+)\s*(?P<x_dftbp_atom_positions_Z__bohr>[+-]?\d+\.\d+)\s*", repeats = True),
+                      SM(r"\s*(?P<atom>\d+)\s*(?P<x_dftbp_atom_positions_x__bohr>[+-]?\d+\.\d+)\s*(?P<x_dftbp_atom_positions_y__bohr>[+-]?\d+\.\d+)\s*(?P<x_dftbp_atom_positions_z__bohr>[+-]?\d+\.\d+)\s*", repeats = True),
                  ],
              ),
                SM(name = 'charges',
@@ -159,7 +161,7 @@ mainFileDescription = SM(
                   sections   = ['section_single_configuration_calculation'],
                   subMatchers = [
                      SM(r"\s*Total Forces*"),
-                     SM(r"\s*(?P<x_dftbp_atom_forces_X__forceAu>[+-]?\d+\.\d+E?[+-]?\d+)\s*(?P<x_dftbp_atom_forces_Y__forceAu>[+-]?\d+\.\d+E?[+-]?\d+)\s*(?P<x_dftbp_atom_forces_Z__forceAu>[+-]?\d+\.\d+E?[+-]?\d+)\s*", repeats = True),
+                     SM(r"\s*(?P<x_dftbp_atom_forces_x__forceAu>[+-]?\d+\.\d+E?[+-]?\d+)\s*(?P<x_dftbp_atom_forces_y__forceAu>[+-]?\d+\.\d+E?[+-]?\d+)\s*(?P<x_dftbp_atom_forces_z__forceAu>[+-]?\d+\.\d+E?[+-]?\d+)\s*", repeats = True),
                      SM(r"\s*Maximal derivative component:\s*(?P<x_dftbp_force_max__forceAu>[+-]?\d+\.\d+E?[+-]?\d+)\s*(au)?"),
                      SM(r"\s*Max force for moved atoms::\s*(?P<x_dftbp_force_max_mov__forceAu>[+-]?\d+\.\d+E?[+-]?\d+)\s*(au)?"),
                    ],

src/main/scala/eu/nomad_lab/parsers/DftbPlusParser.scala

@@ -48,7 +48,7 @@ object DftbPlusParser extends SimpleExternalParserGenerator(
     "parser-dftb+/setup_paths.py",
     "nomad_meta_info/public.nomadmetainfo.json",
     "nomad_meta_info/common.nomadmetainfo.json",
-    "nomad_meta_info/meta_types.nomadmetainfo.json",
+    "nomad_meta_info/meta.nomadmetainfo.json",
     "nomad_meta_info/dftb_plus.nomadmetainfo.json"
   ) ++ DefaultPythonInterpreter.commonFiles(),
   dirMap = Map(

src/test/scala/eu/nomad_lab/parsers/DftbPlusParserSpec.scala

@@ -21,10 +21,10 @@ import org.specs2.mutable.Specification
 object DftbPlusTests extends Specification {
   "DftbPlusParserTest" >> {
     "test with json-events" >> {
-      ParserRun.parse(DftbPlusParser, "parsers/dftbPlus/test/examples/detailed.out", "json-events") must_== ParseResult.ParseSuccess
+      ParserRun.parse(DftbPlusParser, "parsers/dftb-plus/test/examples/detailed.out", "json-events") must_== ParseResult.ParseSuccess
     }
     "test with json" >> {
-      ParserRun.parse(DftbPlusParser, "parsers/dftbPlus/test/examples/detailed.out", "json") must_== ParseResult.ParseSuccess
+      ParserRun.parse(DftbPlusParser, "parsers/dftb-plus/test/examples/detailed.out", "json") must_== ParseResult.ParseSuccess
     }
   }
 }