diff --git a/parser/parser-gpaw/default_parameters.py b/parser/parser-gpaw/default_parameters.py
new file mode 100644
index 0000000000000000000000000000000000000000..631b96f440138bf7741f5d353025e5c9b846367d
--- /dev/null
+++ b/parser/parser-gpaw/default_parameters.py
@@ -0,0 +1,39 @@
+import numpy as np
+
+parameters = {
+ 'mode': 'fd',
+ 'xc': 'LDA',
+ 'occupations': None,
+ 'poissonsolver': None,
+ 'h': None, # Angstrom
+ 'gpts': None,
+ 'kpts': [(0.0, 0.0, 0.0)],
+ 'nbands': None,
+ 'charge': 0,
+ 'setups': {},
+ 'basis': {},
+ 'spinpol': None,
+ 'fixdensity': False,
+ 'filter': None,
+ 'mixer': None,
+ 'eigensolver': None,
+ 'background_charge': None,
+ 'external': None,
+ 'random': False,
+ 'hund': False,
+ 'maxiter': 333,
+ 'idiotproof': True,
+ 'symmetry': {'point_group': True,
+ 'time_reversal': True,
+ 'symmorphic': True,
+ 'tolerance': 1e-7},
+ 'convergence': {'energy': 0.0005, # eV / electron
+ 'density': 1.0e-4,
+ 'eigenstates': 4.0e-8, # eV^2
+ 'bands': 'occupied',
+ 'forces': np.inf}, # eV / Ang
+ 'dtype': None, # Deprecated
+ 'width': None, # Deprecated
+ 'verbose': 0}
+
+
diff --git a/parser/parser-gpaw/parser2.py b/parser/parser-gpaw/parser2.py
new file mode 100644
index 0000000000000000000000000000000000000000..21d8144a74dacacc84befac1648ea23de22b4f36
--- /dev/null
+++ b/parser/parser-gpaw/parser2.py
@@ -0,0 +1,162 @@
+from __future__ import division
+import os
+from contextlib import contextmanager
+import numpy as np
+from ase import units
+from ase.data import chemical_symbols
+from ase.io.aff import affopen
+#from ase.io.trajectory import read_atoms
+from ase.data import atomic_masses
+from ase.units import Rydberg
+import setup_paths
+from nomadcore.unit_conversion.unit_conversion import convert_unit as cu
+from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
+from nomadcore.parser_backend import JsonParseEventsWriterBackend
+from libxc_names import get_libxc_name
+from default_parameters import parameters as parms
+
+
+@contextmanager
+def open_section(p, name):
+ gid = p.openSection(name)
+ yield gid
+ p.closeSection(name, gid)
+
+
+def c(value, unit=None):
+ """ Dummy function for unit conversion"""
+ return value
+ return cu(value, unit)
+
+
+parser_info = {"name": "parser2_gpaw", "version": "1.0"}
+path = '../../../../nomad-meta-info/meta_info/nomad_meta_info/' +\
+ 'gpaw.nomadmetainfo.json'
+metaInfoPath = os.path.normpath(
+ os.path.join(os.path.dirname(os.path.abspath(__file__)), path))
+
+metaInfoEnv, warns = loadJsonFile(filePath=metaInfoPath,
+ dependencyLoader=None,
+ extraArgsHandling=InfoKindEl.ADD_EXTRA_ARGS,
+ uri=None)
+
+
+def parse(filename):
+ p = JsonParseEventsWriterBackend(metaInfoEnv)
+ o = open_section
+ r = affopen(filename) # Reader(filename)
+ p.startedParsingSession(filename, parser_info)
+ parms.update(r.parameters.asdict())
+ with o(p, 'section_run'):
+ p.addValue('program_name', 'GPAW')
+ p.addValue('program_version', r.gpaw_version)
+ mode = parms['mode']
+ if isinstance(mode, basestring):
+ mode = {'name': mode}
+ if mode['name'] == 'pw':
+ p.addValue('program_basis_set_type', 'plane waves')
+ with o(p, 'section_basis_set_cell_dependent'):
+ p.addValue('basis_set_cell_dependent_name',
+ 'PW_%.1f_Ry' % (mode['ecut'] / r.ha * 2)) # in Ry
+ p.addRealValue('basis_set_planewave_cutoff',
+ c(mode['ecut'], 'eV'))
+ elif mode['name'] == 'fd':
+ p.addValue('program_basis_set_type', 'real space grid')
+ with o(p, 'section_basis_set_cell_dependent'):
+ cell = r.atoms.cell
+ ngpts = r.density.density.shape
+ h1 = np.linalg.norm(cell[0]) / ngpts[0]
+ h2 = np.linalg.norm(cell[1]) / ngpts[1]
+ h3 = np.linalg.norm(cell[2]) / ngpts[2]
+ h = (h1 + h2 + h3) / 3.0
+ p.addValue('basis_set_cell_dependent_name',
+ 'GR_%.1f' % (c(h, 'angstrom') * 1.0E15)) # in fm
+ elif mode['name'] == 'lcao':
+ p.addValue('program_basis_set_type', 'numeric AOs')
+ with o(p, 'section_basis_set_atom_centered'):
+ p.addValue('basis_set_atom_centered_short_name',
+ parms['basis'])
+ with o(p, 'section_system') as system_gid:
+ p.addArrayValues('simulation_cell',
+ c(r.atoms.cell, 'angstrom'))
+ symbols = np.array([chemical_symbols[z] for z in r.atoms.numbers])
+ p.addArrayValues('atom_labels', symbols)
+ p.addArrayValues('atom_positions', c(r.atoms.positions, 'angstrom'))
+ p.addArrayValues('configuration_periodic_dimensions',
+ np.array(r.atoms.pbc, bool))
+ if hasattr(r.atoms, 'momenta'):
+ masses = atomic_masses[r.atoms.numbers]
+ velocities = r.atoms.momenta / masses.reshape(-1, 1)
+ p.addArrayValues('atom_velocities',
+ c(velocities * units.fs / units.Angstrom,
+ 'angstrom/femtosecond'))
+ with o(p, 'section_sampling_method'):
+ p.addValue('ensemble_type', 'NVE')
+ with o(p, 'section_frame_sequence'):
+ pass
+ with o(p, 'section_method') as method_gid:
+ p.addValue('relativity_method', 'pseudo_scalar_relativistic')
+ p.addValue('electronic_structure_method', 'DFT')
+ p.addValue('scf_threshold_energy_change',
+ c(parms['convergence']['energy'], 'eV')) # eV / electron
+ #if r.FixMagneticMoment:
+ # 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):
+ width = 0.0
+ else:
+ width = 0.1
+ parms['occupations'] = {'width': width, 'name': 'fermi-dirac'}
+
+ p.addValue('smearing_kind', parms['occupations']['name'])
+ 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',
+ 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',
+ method_gid)
+ p.addValue('single_configuration_calculation_converged',
+ r.scf.converged)
+ p.addRealValue('energy_total',
+ 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('electronic_kinetic_energy',
+ c(r.hamiltonian.e_kinetic, 'eV'))
+ p.addRealValue('energy_correction_entropy',
+ c(r.hamiltonian.e_entropy, 'eV'))
+ p.addRealValue('energy_reference_fermi',
+ c(r.occupations.fermilevel, 'eV'))
+ p.addRealValue('energy_reference_fermi',
+ c(r.occupations.fermilevel, 'eV'))
+ if hasattr(r.results, 'forces'):
+ p.addArrayValues('atom_forces_free',
+ c(r.results.forces, 'eV/angstrom'))
+ if hasattr(r.results, 'magmoms'):
+ p.addArrayValues('x_gpaw_magnetic_moments',
+ r.results.magmoms)
+ 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)
+ #p.addArrayValues('x_gpaw_projections_imag', r.Projections.imag)
+ with o(p, 'section_eigenvalues'):
+ p.addValue('eigenvalues_kind', 'normal')
+ p.addArrayValues('eigenvalues_values',
+ c(r.wave_functions.eigenvalues, 'eV'))
+ p.addArrayValues('eigenvalues_occupation',
+ r.wave_functions.occupations)
+ #p.addArrayValues('eigenvalues_kpoints', r.IBZKPoints)
+ p.finishedParsingSession("ParseSuccess", None)
+
+if __name__ == '__main__':
+ import sys
+ filename = sys.argv[1]
+ parse(filename)