meta 2.0 changes

parser/parser-gpaw/parser.py

@@ -100,7 +100,7 @@ def parse(filename):
                 p.addValue('x_gpaw_fix_magnetic_moment',
                            r.FixMagneticMoment)
                 if r.FixMagneticMoment:
-                    p.addValue('x_gpaw_fixed_spin_Sz',
+                    p.addValue('x_gpaw_fixed_spin_sz',
                                r.MagneticMoments.sum() / 2.)
             if 'FermiWidth' in r:
                 p.addValue('smearing_kind', 'fermi')
@@ -129,22 +129,25 @@ def parse(filename):
             xc_names = get_libxc_xc_names(r.XCFunctional)
             for name in xc_names.values():
                 if name is not None:
-                    with o(p, 'section_XC_functionals'):
-                        p.addValue('XC_functional_name', name)
+                    with o(p, 'section_xc_functionals'):
+                        p.addValue('xc_functional_name', name)
         with o(p, 'section_single_configuration_calculation'):
             p.addValue('single_configuration_calculation_to_system_ref',
                        system_gid)
-            p.addValue('single_configuration_to_calculation_method_ref',
+            p.addValue('single_configuration_calculation_to_method_ref',
                        method_gid)
             p.addRealValue('energy_total', c(r.Epot, 'hartree'))
-            p.addRealValue('energy_XC', c(r.Exc, 'hartree'))
+            p.addRealValue('energy_xc', c(r.Exc, 'hartree'))
             p.addRealValue('electronic_kinetic_energy', c(r.Ekin, 'hartree'))
             p.addRealValue('energy_correction_entropy', c(r.S, 'hartree'))
             if 'CartesianForces' in r:
-                p.addArrayValues('atom_forces_free',
+                fId = p.openSection('section_atom_forces')
+                p.addValue('atom_forces_quantity', 'energy_free')
+                p.addArrayValues('atom_forces',
                                  c(r.CartesianForces, 'bohr/hartree'))
+                p.closeSection('section_atom_forces', fId)
             p.addArrayValues('x_gpaw_magnetic_moments', r.MagneticMoments)
-            p.addRealValue('x_gpaw_spin_Sz', r.MagneticMoments.sum() / 2.0)
+            p.addRealValue('x_gpaw_spin_sz', r.MagneticMoments.sum() / 2.0)
             #p.addArrayValues('x_gpaw_atomic_density_matrices',
             #                 r.AtomicDensityMatrices)
             #p.addArrayValues('x_gpaw_projections_real', r.Projections.real)

parser/parser-gpaw/parser2.py

@@ -114,7 +114,7 @@ def parse(filename):
             p.addValue('scf_threshold_energy_change',
                        c(parms['convergence']['energy'], 'eV')) # eV / electron
             #if r.FixMagneticMoment:
-            #    p.addValue('x_gpaw_fixed_spin_Sz',
+            #    p.addValue('x_gpaw_fixed_spin_sz',
             #               r.MagneticMoments.sum() / 2.)
             if parms['occupations'] is None:  # use default values
                 if tuple(parms['kpts']) == (1, 1, 1):
@@ -127,13 +127,13 @@ def parse(filename):
             p.addRealValue('smearing_width',
                                c(parms['occupations']['width'], 'eV'))
             p.addRealValue('total_charge', parms['charge'])
-            with o(p, 'section_XC_functionals'):
-                p.addValue('XC_functional_name',
+            with o(p, 'section_xc_functionals'):
+                p.addValue('xc_functional_name',
                            get_libxc_name(parms['xc']))
         with o(p, 'section_single_configuration_calculation'):
             p.addValue('single_configuration_calculation_to_system_ref',
                        system_gid)
-            p.addValue('single_configuration_to_calculation_method_ref',
+            p.addValue('single_configuration_calculation_to_method_ref',
                        method_gid)
             p.addValue('single_configuration_calculation_converged',
                       r.scf.converged)
@@ -141,7 +141,7 @@ def parse(filename):
                            c(r.hamiltonian.e_total_extrapolated, 'eV'))
             p.addRealValue('energy_free',
                            c(r.hamiltonian.e_total_free, 'eV'))
-            p.addRealValue('energy_XC', c(r.hamiltonian.e_xc, 'eV'))
+            p.addRealValue('energy_xc', c(r.hamiltonian.e_xc, 'eV'))
             p.addRealValue('electronic_kinetic_energy',
                            c(r.hamiltonian.e_kinetic, 'eV'))
             p.addRealValue('energy_correction_entropy',
@@ -185,12 +185,16 @@ def parse(filename):
                          unit='eV*angstrom**(-3)')
 
             if 'forces' in r.results:
-                p.addArrayValues('atom_forces_free_raw',
+                fId = p.openSection('section_atom_forces')
+                p.addValue('atom_forces_quantity', 'energy_free')
+                p.addValue('atom_forces_constraints', 'raw')
+                p.addArrayValues('atom_forces',
                                  c(r.results.forces, 'eV/angstrom'))
+                p.closeSection('section_atom_forces', fId)
             if 'magmons' in r.results:
                 p.addArrayValues('x_gpaw_magnetic_moments',
                                  r.results.magmoms)
-                p.addRealValue('x_gpaw_spin_Sz', r.results.magmoms.sum() / 2.0)
+                p.addRealValue('x_gpaw_spin_sz', r.results.magmoms.sum() / 2.0)
             #p.addArrayValues('x_gpaw_atomic_density_matrices',
             #                 r.AtomicDensityMatrices)
             #p.addArrayValues('x_gpaw_projections_real', r.Projections.real)

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

@@ -46,7 +46,7 @@ object GpawParser extends SimpleExternalParserGenerator(
     "parser-gpaw/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/gpaw.nomadmetainfo.json"
   ) ++ lab.DefaultPythonInterpreter.commonFiles(),
   dirMap = Map(

src/main/scala/eu/nomad_lab/parsers/GpawParser2.scala

@@ -49,7 +49,7 @@ object GpawParser2 extends SimpleExternalParserGenerator(
     "parser-gpaw/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/gpaw.nomadmetainfo.json"
   ) ++ lab.DefaultPythonInterpreter.commonFiles(),
   dirMap = Map(