Patching w2dynamics parser copy-pasting the wannier90 textparsers

electronicparsers/w2dynamics/parser.py

@@ -43,7 +43,7 @@
     x_w2dynamics_config_parameters,
     x_w2dynamics_config_atoms_parameters,
 )
-from ..wannier90.parser import WOutParser, HrParser
+from .patch_wannier90 import WOutParser, HrParser
 
 # For automatic workflows
 from ..utils import get_files, BeyondDFTWorkflowsParser

electronicparsers/w2dynamics/patch_wannier90.py

@@ -0,0 +1,154 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD.
+# See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+
+from nomad.parsing.file_parser import TextParser, Quantity
+from runschema.run import Program
+
+re_n = r'[\n\r]'
+
+
+class WOutParser(TextParser):
+    def __init__(self):
+        super().__init__(None)
+
+    def init_quantities(self):
+        kmesh_quantities = [
+            Quantity('n_points', r'Total points[\s=]*(\d+)', dtype=int, repeats=False),
+            Quantity(
+                'grid', r'Grid size *\= *(\d+) *x *(\d+) *x *(\d+)', repeats=False
+            ),
+            Quantity('k_points', r'\|[\s\d]*(-*\d.[^\|]+)', repeats=True, dtype=float),
+        ]
+
+        klinepath_quantities = [
+            Quantity(
+                'high_symm_name',
+                r'\| *From\: *([a-zA-Z]+) [\d\.\-\s]*To\: *([a-zA-Z]+)',
+                repeats=True,
+            ),
+            Quantity(
+                'high_symm_value',
+                r'\| *From\: *[a-zA-Z]* *([\d\.\-\s]+)To\: *[a-zA-Z]* *([\d\.\-\s]+)\|',
+                repeats=True,
+            ),
+        ]
+
+        disentangle_quantities = [
+            Quantity(
+                'outer',
+                r'\|\s*Outer:\s*([-\d.]+)\s*\w*\s*([-\d.]+)\s*\((?P<__unit>\w+)\)',
+                dtype=float,
+                repeats=False,
+            ),
+            Quantity(
+                'inner',
+                r'\|\s*Inner:\s*([-\d.]+)\s*\w*\s*([-\d.]+)\s*\((?P<__unit>\w+)\)',
+                dtype=float,
+                repeats=False,
+            ),
+        ]
+
+        structure_quantities = [
+            Quantity('labels', r'\|\s*([A-Z][a-z]*)', repeats=True),
+            Quantity(
+                'positions',
+                rf'\|\s*([\-\d\.]+)\s*([\-\d\.]+)\s*([\-\d\.]+)',
+                repeats=True,
+                dtype=float,
+            ),
+        ]
+
+        self._quantities = [
+            # Program quantities
+            Quantity(
+                Program.version, r'\s*\|\s*Release\:\s*([\d\.]+)\s*', repeats=False
+            ),
+            # System quantities
+            Quantity('lattice_vectors', r'\s*a_\d\s*([\d\-\s\.]+)', repeats=True),
+            Quantity(
+                'reciprocal_lattice_vectors', r'\s*b_\d\s*([\d\-\s\.]+)', repeats=True
+            ),
+            Quantity(
+                'structure',
+                rf'(\s*Fractional Coordinate[\s\S]+?)(?:{re_n}\s*(PROJECTIONS|K-POINT GRID))',
+                repeats=False,
+                sub_parser=TextParser(quantities=structure_quantities),
+            ),
+            # Method quantities
+            Quantity(
+                'k_mesh',
+                rf'\s*(K-POINT GRID[\s\S]+?)(?:-\s*MAIN)',
+                repeats=False,
+                sub_parser=TextParser(quantities=kmesh_quantities),
+            ),
+            Quantity(
+                'k_line_path',
+                rf'\s*(K-space path sections\:[\s\S]+?)(?:\*-------)',
+                repeats=False,
+                sub_parser=TextParser(quantities=klinepath_quantities),
+            ),
+            Quantity(
+                'Nwannier',
+                r'\|\s*Number of Wannier Functions\s*\:\s*(\d+)',
+                repeats=False,
+            ),
+            Quantity(
+                'Nband',
+                r'\|\s*Number of input Bloch states\s*\:\s*(\d+)',
+                repeats=False,
+            ),
+            Quantity(
+                'Niter', r'\|\s*Total number of iterations\s*\:\s*(\d+)', repeats=False
+            ),
+            Quantity(
+                'conv_tol',
+                r'\|\s*Convergence tolerence\s*\:\s*([\d.eE-]+)',
+                repeats=False,
+            ),
+            Quantity(
+                'energy_windows',
+                rf'(\|\s*Energy\s*Windows\s*\|[\s\S]+?)(?:Number of target bands to extract:)',
+                repeats=False,
+                sub_parser=TextParser(quantities=disentangle_quantities),
+            ),
+            # Band related quantities
+            Quantity(
+                'n_k_segments',
+                r'\|\s*Number of K-path sections\s*\:\s*(\d+)',
+                repeats=False,
+            ),
+            Quantity(
+                'div_first_k_segment',
+                r'\|\s*Divisions along first K-path section\s*\:\s*(\d+)',
+                repeats=False,
+            ),
+            Quantity(
+                'band_segments_points',
+                r'\|\s*From\:\s*\w+([\d\s\-\.]+)To\:\s*\w+([\d\s\-\.]+)',
+                repeats=True,
+            ),
+        ]
+
+
+class HrParser(TextParser):
+    def init_quantities(self):
+        self._quantities = [
+            Quantity('degeneracy_factors', r'\s*written on[\s\w]*:\d*:\d*\s*([\d\s]+)'),
+            Quantity('hoppings', rf'\s*([-\d\s.]+)', repeats=False),
+        ]