Use annotations from future for cleaner type hint. Moved qe_time_to_s…

…ec to utils. Renamed BaseStdoutParser.parse_stdout_base to parse for compatibility with parent abstract class.

src/qe_tools/converters/ase.py

@@ -1,5 +1,7 @@
 # -*- coding: utf-8 -*-
 
+from __future__ import annotations
+
 from importlib.util import find_spec
 
 import numpy as np

src/qe_tools/converters/pymatgen.py

@@ -1,4 +1,6 @@
 # -*- coding: utf-8 -*-
+from __future__ import annotations
+
 from importlib.util import find_spec
 
 _has_pmg = bool(find_spec('pymatgen'))

src/qe_tools/converters/qe.py

@@ -1,34 +1,4 @@
 # -*- coding: utf-8 -*-
 """Tools for converting Quantum ESPRESSO outputs to Python data types."""
 
-
-def convert_qe_time_to_sec(timestr):
-    """Given the walltime string of Quantum Espresso, converts it in a number of seconds (float)."""
-    rest = timestr.strip()
-
-    if 'd' in rest:
-        days, rest = rest.split('d')
-    else:
-        days = '0'
-
-    if 'h' in rest:
-        hours, rest = rest.split('h')
-    else:
-        hours = '0'
-
-    if 'm' in rest:
-        minutes, rest = rest.split('m')
-    else:
-        minutes = '0'
-
-    if 's' in rest:
-        seconds, rest = rest.split('s')
-    else:
-        seconds = '0.'
-
-    if rest.strip():
-        raise ValueError(f"Something remained at the end of the string '{timestr}': '{rest}'")
-
-    num_seconds = float(seconds) + float(minutes) * 60.0 + float(hours) * 3600.0 + float(days) * 86400.0
-
-    return num_seconds
+from __future__ import annotations

src/qe_tools/inputs/base.py

@@ -5,6 +5,8 @@
 Tools for parsing QE PW input files.
 """
 
+from __future__ import annotations
+
 import re
 from typing import Dict, Iterable, List, Optional
 

src/qe_tools/inputs/cp.py

@@ -1,5 +1,7 @@
 # -*- coding: utf-8 -*-
 
+from __future__ import annotations
+
 from qe_tools.inputs.base import BaseInputFile
 
 __all__ = ('CpInputFile',)

src/qe_tools/inputs/pw.py

@@ -3,6 +3,8 @@
 Tools for parsing QE PW input files
 """
 
+from __future__ import annotations
+
 import re
 
 from qe_tools.exceptions import ParsingError

src/qe_tools/outputs/base.py

@@ -1,7 +1,8 @@
 # -*- coding: utf-8 -*-
 """Base parser for the outputs of Quantum ESPRESSO."""
 
-from typing import Union
+from __future__ import annotations
+
 import abc
 
 
@@ -10,7 +11,7 @@ class BaseOutput(abc.ABC):
     Abstract class for the outputs of Quantum ESPRESSO.
     """
 
-    def __init__(self, outputs: Union[dict, None] = None, executable: Union[str, None] = None):
+    def __init__(self, outputs: dict | None = None, executable: str | None = None):
         self.outputs = outputs
         self.executable = executable
 

src/qe_tools/outputs/parsers/base.py

@@ -1,9 +1,11 @@
 # -*- coding: utf-8 -*-
 """Base parser for the outputs of Quantum ESPRESSO."""
 
+from __future__ import annotations
+
 import abc
 import re
-from qe_tools.converters.qe import convert_qe_time_to_sec
+from qe_tools.utils import convert_qe_time_to_sec
 
 
 class BaseOutputFileParser(abc.ABC):
@@ -19,7 +21,7 @@ def __init__(self, string: str):
         self.dict_out: dict = {}
 
     @abc.abstractmethod
-    def parse(self, *args, **kwargs):
+    def parse(self):
         """
         Parse the output of Quantum ESPRESSO.
         This should be implemented for XML and standard output,
@@ -43,25 +45,24 @@ def from_file(cls, filename: str):
 class BaseStdoutParser(BaseOutputFileParser):
     """Abstract class for the parsing of stdout files of Quantum ESPRESSO."""
 
-    def parse_stdout_base(self, stdout: str) -> None:
+    def parse(self):
         """Parse the ``stdout`` content of a Quantum ESPRESSO calculation.
 
         This function only checks for basic content like the code name and version,
         as well as the wall time of the calculation.
 
-        :param stdout: the stdout content as a string.
         :returns: dictionary of the parsed data.
         """
         parsed_data = {}
 
         code_match = re.search(
-            r'Program\s(?P<code_name>[A-Z|a-z|\_|\d]+)\sv\.(?P<code_version>[\d\.|a-z|A-Z]+)\s', stdout
+            r'Program\s(?P<code_name>[A-Z|a-z|\_|\d]+)\sv\.(?P<code_version>[\d\.|a-z|A-Z]+)\s', self.string
         )
         if code_match:
             code_name = code_match.groupdict()['code_name']
             parsed_data['code_version'] = code_match.groupdict()['code_version']
 
-            wall_match = re.search(rf'{code_name}\s+:[\s\S]+CPU\s+(?P<wall_time>[\s.\d|s|m|d|h]+)\sWALL', stdout)
+            wall_match = re.search(rf'{code_name}\s+:[\s\S]+CPU\s+(?P<wall_time>[\s.\d|s|m|d|h]+)\sWALL', self.string)
 
             if wall_match:
                 parsed_data['wall_time_seconds'] = convert_qe_time_to_sec(wall_match.groupdict()['wall_time'])

src/qe_tools/outputs/parsers/pw.py

@@ -1,4 +1,6 @@
 # -*- coding: utf-8 -*-
+from __future__ import annotations
+
 from importlib.resources import files
 from xml.etree import ElementTree
 
@@ -60,6 +62,3 @@ class PwStdoutParser(BaseStdoutParser):
 
     def __init__(self, string: str):
         super().__init__(string=string)
-
-    def parse(self):
-        self.parse_stdout_base(self.string)

src/qe_tools/outputs/pw.py

@@ -1,7 +1,7 @@
 # -*- coding: utf-8 -*-
 """Output of the Quantum ESPRESSO pw.x code."""
 
-from typing import Union
+from __future__ import annotations
 
 from pathlib import Path
 
@@ -12,11 +12,11 @@
 class PwOutput(BaseOutput):
     """Output of the Quantum ESPRESSO pw.x code."""
 
-    def __init__(self, outputs: Union[dict, None] = None):
+    def __init__(self, outputs: dict | None = None):
         super().__init__(outputs=outputs, executable='pw.x')
 
     @classmethod
-    def from_dir(cls, directory: Union[str, Path], filetype: str = 'both'):
+    def from_dir(cls, directory: str | Path, filetype: str = 'both'):
         """
         From a directory, locates the standard output and XML files and
         parses them.

src/qe_tools/utils.py

@@ -63,3 +63,35 @@ def parse_version(
     if qe_version is None:
         return _LATEST_VERSION
     return Version(qe_version)
+
+
+def convert_qe_time_to_sec(timestr):
+    """Given the walltime string of Quantum Espresso, converts it in a number of seconds (float)."""
+    rest = timestr.strip()
+
+    if 'd' in rest:
+        days, rest = rest.split('d')
+    else:
+        days = '0'
+
+    if 'h' in rest:
+        hours, rest = rest.split('h')
+    else:
+        hours = '0'
+
+    if 'm' in rest:
+        minutes, rest = rest.split('m')
+    else:
+        minutes = '0'
+
+    if 's' in rest:
+        seconds, rest = rest.split('s')
+    else:
+        seconds = '0.'
+
+    if rest.strip():
+        raise ValueError(f"Something remained at the end of the string '{timestr}': '{rest}'")
+
+    num_seconds = float(seconds) + float(minutes) * 60.0 + float(hours) * 3600.0 + float(days) * 86400.0
+
+    return num_seconds