Merge pull request #148 from Exabyte-io/chore/drop-qe-old-xml-support

chore: drop old xml support for QE (pre 6.4)

Author: timurbazhirov

express/parsers/apps/espresso/formats/xml/xml_base.py

@@ -1,5 +1,4 @@
 import re
-from abc import abstractmethod
 
 import numpy as np
 
@@ -61,38 +60,7 @@ def fermi_energy(self):
         bs_tag = self.root.find(self.band_structure_tag)
         return self._get_xml_tag_value(bs_tag.find(self.fermi_energy_tag)) * Constant.HARTREE
 
-    @abstractmethod
-    def nspins(self) -> int:
-        """
-        Extracts the number of number of spin components.
 
-        Returns:
-             int
-        """
-        pass
-
-    @abstractmethod
-    def final_lattice_vectors(self, reciprocal=False) -> dict:
-        """
-        Extracts lattice.
-
-        Args:
-            reciprocal (bool): whether to extract reciprocal lattice.
-
-        Returns:
-            dict
-
-        Examples:
-            {
-                'vectors': {
-                    'a': [-0.561154473, -0.000000000, 0.561154473],
-                    'b': [-0.000000000, 0.561154473, 0.561154473],
-                    'c': [-0.561154473, 0.561154473, 0.000000000],
-                    'alat': 9.44858082
-                }
-             }
-        """
-        pass
 
     def get_inverse_reciprocal_lattice_vectors(self):
         """
@@ -102,45 +70,4 @@ def get_inverse_reciprocal_lattice_vectors(self):
         lattice_array = [reciprocal_lattice["vectors"][i] for i in ["a", "b", "c"]]
         return np.linalg.inv(np.array(lattice_array))
 
-    @abstractmethod
-    def eigenvalues_at_kpoints(self):
-        """
-        Returns eigenvalues for all kpoints.
-
-        Returns:
-             list
-
-        Example:
-            [
-                {
-                    'kpoint': [-0.5, 0.5, 0.5],
-                    'weight': 9.5238095E-002,
-                    'eigenvalues': [
-                        {
-                            'energies': [-1.4498446E-001, ..., 4.6507387E-001],
-                            'occupations': [1, ... , 0],
-                            'spin': 0.5
-                        }
-                    ]
-                },
-                ...
-            ]
-        """
-        pass
 
-    @abstractmethod
-    def final_basis(self):
-        """
-        Extracts basis.
-
-        Returns:
-            dict
-
-        Example:
-            {
-                'units': 'angstrom',
-                'elements': [{'id': 0, 'value': 'Si'}, {'id': 1, 'value': 'Si'}],
-                'coordinates': [{'id': 0, 'value': [0.0, 0.0, 0.0]}, {'id': 1, 'value': [0.0, 0.0, 0.0]}]
-             }
-        """
-        pass

express/parsers/apps/espresso/formats/xml/xml_factory.py

@@ -1,40 +1,31 @@
 import os
 from typing import Optional, Union
 
-from packaging import version
-
 from express.parsers.apps.espresso import settings
 from express.parsers.apps.espresso.formats.xml.xml_base import EspressoXMLParserBase
 from express.parsers.apps.espresso.formats.xml.xml_post64 import EspressoXMLParserPostV6_4
-from express.parsers.apps.espresso.formats.xml.xml_pre64 import EspressoXMLParserPreV6_4
-
-VERSIONS = {
-    "Pre6_4": {
-        "parser": EspressoXMLParserPreV6_4,
-        "default_xml_file": settings.XML_DATA_FILE_PREv6_4,
-    },
-    "Post6_4": {
-        "parser": EspressoXMLParserPostV6_4,
-        "default_xml_file": settings.XML_DATA_FILE_POSTv6_4,
-    },
-}
 
 
 def get_xml_parser(
     parser_version: Union[str, None], work_dir: str, is_sternheimer_gw: bool = False
 ) -> EspressoXMLParserBase:
-    parser_version = "6.4" if not parser_version else parser_version
-    if version.parse(parser_version) <= version.parse("6.4"):
-        version_key = "Pre6_4"
-    else:
-        version_key = "Post6_4"
-
+    """
+    Get XML parser for espresso. Only supports post-6.4 versions.
+    
+    Args:
+        parser_version: Version string (unused, kept for compatibility)
+        work_dir: Working directory
+        is_sternheimer_gw: Whether this is a Sternheimer GW calculation
+        
+    Returns:
+        EspressoXMLParserPostV6_4 instance
+    """
     xml_file = find_xml_file(
         work_dir,
-        VERSIONS[version_key]["default_xml_file"],
+        settings.XML_DATA_FILE,
         is_sternheimer_gw,
     )
-    return VERSIONS[version_key]["parser"](xml_file)
+    return EspressoXMLParserPostV6_4(xml_file)
 
 
 def find_xml_file(work_dir: str, default_xml_filename: str, is_sternheimer_gw: bool) -> Optional[str]:

express/parsers/apps/espresso/formats/xml/xml_pre64.py

@@ -2,8 +2,7 @@
 
 PDOS_TOT_FILE = "pdos_tot"
 NEB_PATH_FILE_SUFFIX = ".path"
-XML_DATA_FILE_PREv6_4 = "data-file.xml"
-XML_DATA_FILE_POSTv6_4 = "__prefix__.xml"
+XML_DATA_FILE = "__prefix__.xml"
 PHONON_DOS_FILE = "phonon_dos.out"
 PHONON_MODES_FILE = "normal_modes.out"
 AVERAGE_FILE = "avg.dat"