Merge 3906257 into 1b77cd7

aiida_vasp/calcs/immigrant.py

@@ -16,10 +16,6 @@
 from aiida_vasp.utils.aiida_utils import get_data_node
 
 
-def get_quantity_node(parser, quantity):
-    return parser.get_quantity(quantity, None)[quantity]
-
-
 class VaspImmigrantJobProcess(JobProcess):
     """
     JobProcess subclass for importing non-aiida VASP runs.
@@ -72,11 +68,12 @@ def return_empty_list():
 
 
 def get_incar_input(dir_path):
-    return get_quantity_node(IncarParser(file_path=dir_path.join('INCAR').strpath), 'incar')
+    incar = IncarParser(file_path=dir_path.join('INCAR').strpath).incar
+    return get_data_node('parameter', dict=incar)
 
 
 def get_poscar_input(dir_path):
-    return get_quantity_node(PoscarParser(file_path=dir_path.join('POSCAR').strpath), 'poscar-structure')
+    return PoscarParser(file_path=dir_path.join('POSCAR').strpath).structure
 
 
 def get_potcar_input(dir_path, structure=None, potcar_spec=None):
@@ -97,14 +94,14 @@ def get_potcar_input(dir_path, structure=None, potcar_spec=None):
 
 def get_kpoints_input(dir_path, structure=None):
     structure = structure or get_poscar_input(dir_path)
-    kpoints = get_quantity_node(KpParser(file_path=dir_path.join('KPOINTS').strpath), 'kpoints-kpoints')
+    kpoints = KpParser(file_path=dir_path.join('KPOINTS').strpath).kpoints
     kpoints.set_cell_from_structure(structure)
     return kpoints
 
 
 def get_chgcar_input(dir_path):
-    return get_quantity_node(ChgcarParser(file_path=dir_path.join('CHGCAR').strpath), 'chgcar')
+    return ChgcarParser(file_path=dir_path.join('CHGCAR').strpath).chgcar
 
 
 def get_wavecar_input(dir_path):
-    return get_quantity_node(WavecarParser(file_path=dir_path.join('WAVECAR').strpath), 'wavecar')
+    return WavecarParser(file_path=dir_path.join('WAVECAR').strpath).wavecar

aiida_vasp/calcs/tests/test_vasp2w90.py

@@ -64,12 +64,11 @@ def test_write_poscar(fresh_aiida_env, vasp2w90_calc_and_ref, vasp_structure_pos
     inp = vasp_calc.get_inputs_dict()
     with tempfile.NamedTemporaryFile() as temp_file:
         vasp_calc.write_poscar(inp, temp_file.name)
-        result_structure = PoscarParser(file_path=temp_file.name).get_quantity('poscar-structure', {})['poscar-structure']
-        ref_structure = vasp_structure_poscar.get_quantity('poscar-structure', {})['poscar-structure']
+        result_structure = PoscarParser(file_path=temp_file.name).structure
+        ref_structure = vasp_structure_poscar.structure
         assert result_structure.cell, ref_structure.cell
         assert result_structure.get_formula() == ref_structure.get_formula()
 
-        vasp_structure_poscar._parsed_data.update(vasp_structure_poscar.get_quantity('poscar-structure', {}))  # pylint: disable=protected-access
         ref_string = vasp_structure_poscar._parsed_object.get_string()  # pylint: disable=protected-access
         with open(temp_file.name, 'r') as poscar:
             assert_contents_equivalent(poscar.read(), ref_string)

aiida_vasp/commands/mock_vasp.py

@@ -47,7 +47,7 @@ def mock_vasp():
     assert PoscarParser(file_path=poscar.strpath), 'POSCAR could not be parsed.'
     assert KpParser(file_path=kpoints.strpath), 'KPOINTS could not be parsed.'
 
-    system = incar_parser.get_quantity('incar', {})['incar'].get_dict().get('system', '')
+    system = incar_parser.incar.get('system', '')
     test_case = re.findall(r'test-case:(.*)$', system)
 
     if not test_case:

aiida_vasp/io/chgcar.py

@@ -1,7 +1,7 @@
 """Tools for parsing CHGCAR files."""
 
-from aiida_vasp.utils.aiida_utils import get_data_class
 from aiida_vasp.io.parser import BaseFileParser
+from aiida_vasp.parsers.node_composer import NodeComposer
 
 
 class ChgcarParser(BaseFileParser):
@@ -10,13 +10,14 @@ class ChgcarParser(BaseFileParser):
     PARSABLE_ITEMS = {
         'chgcar': {
             'inputs': [],
-            'nodeName': 'chgcar',
+            'name': 'chgcar',
             'prerequisites': []
         },
     }
 
     def __init__(self, *args, **kwargs):
         super(ChgcarParser, self).__init__(*args, **kwargs)
+        self._chgcar = None
         self.init_with_kwargs(**kwargs)
 
     def _parse_file(self, inputs):
@@ -28,7 +29,13 @@ def _parse_file(self, inputs):
         if chgcar is None:
             return {'chgcar': None}
 
-        result['chgcar'] = get_data_class('vasp.chargedensity')()
-        result['chgcar'].set_file(chgcar)
+        result['chgcar'] = chgcar
 
         return result
+
+    @property
+    def chgcar(self):
+        if self._chgcar is None:
+            composer = NodeComposer(file_parsers=[self])
+            self._chgcar = composer.compose('vasp.chargedensity')
+        return self._chgcar

aiida_vasp/io/doscar.py

@@ -1,7 +1,7 @@
 """DOSCAR (VASP format) utilities"""
 import numpy as np
 
-from aiida_vasp.utils.aiida_utils import get_data_class
+from aiida_vasp.parsers.node_composer import NodeComposer
 from aiida_vasp.io.parser import BaseFileParser
 
 # Map from number of columns in DOSCAR to dtype.
@@ -28,14 +28,14 @@ class DosParser(BaseFileParser):
     PARSABLE_ITEMS = {
         'doscar-dos': {
             'inputs': [],
-            'nodeName': 'dos',
+            'name': 'dos',
             'prerequisites': [],
-            'alternatives': ['dos']
         },
     }
 
     def __init__(self, *args, **kwargs):
         super(DosParser, self).__init__(*args, **kwargs)
+        self._dos = None
         self.init_with_kwargs(**kwargs)
 
     def _parse_file(self, inputs):
@@ -46,17 +46,15 @@ def _parse_file(self, inputs):
 
         header, pdos, tdos = self._read_doscar()
 
+        result['doscar-dos'] = {}
         result['header'] = header
 
         for array in [pdos, tdos]:
             if array.size == 0:
                 return {'doscar-dos': None}
 
-        dosnode = get_data_class('array')()
-        dosnode.set_array('pdos', pdos)
-        dosnode.set_array('tdos', tdos)
-
-        result['doscar-dos'] = dosnode
+        result['doscar-dos']['pdos'] = pdos
+        result['doscar-dos']['tdos'] = tdos
 
         return result
 
@@ -122,3 +120,10 @@ def _read_doscar(self):
         header['weight'] = weight
 
         return header, pdos, tdos
+
+    @property
+    def dos(self):
+        if self._dos is None:
+            composer = NodeComposer(file_parsers=[self])
+            self._dos = composer.compose('array', quantities=['doscar-dos'])
+        return self._dos

aiida_vasp/io/eigenval.py

@@ -4,19 +4,22 @@
 
 import numpy as np
 
-from aiida_vasp.utils.aiida_utils import get_data_class
 from aiida_vasp.io.parser import BaseFileParser
 
 
 class EigParser(BaseFileParser):
     """Contains regex and functions to find grammar elements in EIGENVALUE files."""
 
     PARSABLE_ITEMS = {
-        'eigenval-bands': {
-            'inputs': ['structure', 'kpoints', 'occupations'],
-            'nodeName': 'bands',
-            'prerequisites': ['structure', 'occupations'],
-            'alternatives': ['bands']
+        'eigenval-eigenvalues': {
+            'inputs': [],
+            'name': 'eigenvalues',
+            'prerequisites': [],
+        },
+        'eigenval-kpoints': {
+            'inputs': ['structure'],
+            'name': 'kpoints',
+            'prerequisites': ['structure'],
         },
     }
 
@@ -35,33 +38,9 @@ def _parse_file(self, inputs):
         result = {}
 
         header, kpoints, bands = self._read_eigenval()
-
         result['header'] = header
-
-        bsnode = get_data_class('array.bands')()
-        kpout = get_data_class('array.kpoints')()
-
-        structure = inputs.get('structure')
-        if structure is None:
-            return {'eigenval-bands': None, 'kpoints': None}
-
-        bsnode.set_cell(structure.get_ase().get_cell())
-        kpout.set_cell(structure.get_ase().get_cell())
-
-        kpoints_inp = inputs.get('kpoints')
-        if kpoints_inp:
-            bsnode.set_kpointsdata(kpoints_inp)
-
-            if kpoints_inp.labels:
-                bsnode.labels = kpoints_inp.labels
-        else:
-            bsnode.set_kpoints(kpoints[:, :3], weights=kpoints[:, 3], cartesian=False)
-
-        bsnode.set_bands(bands, occupations=inputs['occupations'])
-        kpout.set_kpoints(kpoints[:, :3], weights=kpoints[:, 3], cartesian=False)
-
-        result['eigenval-bands'] = bsnode
-        result['eigenval-kpoints'] = kpout
+        result['eigenval-eigenvalues'] = bands
+        result['eigenval-kpoints'] = kpoints
 
         return result
 

aiida_vasp/io/incar.py

@@ -368,8 +368,7 @@ class IncarParser(BaseFileParser):
     PARSABLE_ITEMS = {
         'incar': {
             'inputs': [],
-            'parsers': ['INCAR'],
-            'nodeName': '',
+            'name': 'incar',
             'prerequisites': []
         },
     }
@@ -381,7 +380,7 @@ def __init__(self, *args, **kwargs):
     def _init_with_data(self, data):
         """Initialise with a given kpointsData object."""
         self._data_obj = data
-        self._parsable_items = self.__class__.PARSABLE_ITEMS
+        self.parsable_items = self.__class__.PARSABLE_ITEMS
         self._parsed_data = {}
 
     @property
@@ -415,24 +414,9 @@ def _parse_file(self, inputs):
             self._logger.warning("Parsevasp exitited abnormally. " "Returning None.")
             return {'incar': None}
 
-        result = parsevasp_to_aiida(incar)
-
+        result['incar'] = incar.get_dict()
         return result
 
-
-def parsevasp_to_aiida(incar):
-    """
-    Parsevasp to Aiida conversion.
-
-    Generate an Aiida ParameterData that contains the
-    entries found in INCAR using parsevasp.
-
-    """
-
-    incar_dict = incar.get_dict()
-
-    result = {}
-
-    result['incar'] = get_data_class('parameter')(dict=incar_dict)
-
-    return result
+    @property
+    def incar(self):
+        return self.get_quantity('incar', {})['incar']