digichem-core 6.0.3__tar.gz → 6.1.0__tar.gz

{digichem_core-6.0.3 → digichem_core-6.1.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: digichem-core
-Version: 6.0.3
+Version: 6.1.0
 Summary: Open-source library for Digichem core components
 Project-URL: Homepage, https://github.com/Digichem-Project/digichem-core
 Project-URL: Documentation, https://doc.digi-chem.co.uk

{digichem_core-6.0.3 → digichem_core-6.1.0}/digichem/__init__.py

@@ -20,7 +20,7 @@ from digichem.datas import get_resource
 # development = prerelease is not None
 # # The full version number of this package.
 # __version__ = "{}.{}.{}{}".format(major_version, minor_version, revision, "-pre.{}".format(prerelease) if development else "")
-__version__ = "6.0.3"
+__version__ = "6.1.0"
 _v_parts = __version__.split("-")[0].split(".")
 major_version = int(_v_parts[0])
 minor_version = int(_v_parts[1])
@@ -39,7 +39,7 @@ __author__ = [
 ]
 
 # Program date (when we were last updated). This is changed automatically.
-_last_updated_string = "21/08/2024"
+_last_updated_string = "16/10/2024"
 last_updated = datetime.strptime(_last_updated_string, "%d/%m/%Y")
 
 # The sys attribute 'frozen' is our flag, '_MEIPASS' is the dir location.

{digichem_core-6.0.3 → digichem_core-6.1.0}/digichem/parse/turbomole.py

@@ -25,9 +25,9 @@ class Turbomole_parser(Cclib_parser):
         """
         Sort a list of log files into a particular order, if required for this parser.
         """
-        from cclib.io.ccio import sort_turbomole_outputs
+        from cclib.parser.turbomoleparser import Turbomole
         
-        return sort_turbomole_outputs(log_files)
+        return Turbomole.sort_input(log_files)
     
     def duration_to_timedelta(self, duration_str):
         """

{digichem_core-6.0.3 → digichem_core-6.1.0}/digichem/file/base.py

@@ -29,6 +29,9 @@ class File_maker_ABC():
         """
         self.output = output
         self.file_path = {'file': self.output}
+        
+        # A flag of whether we have already created our output file.
+        self.done_file_creation = False
     
     def get_file(self, name = 'file'):
         """
@@ -160,9 +163,6 @@ class File_maker(File_maker_ABC):
         self.dont_modify = dont_modify
         self.use_existing = use_existing
         
-        # A flag of whether we have already created our output file.
-        self.done_file_creation = False
-        
         self.failed_file_creation = False
         
         self.full_path_names = full_path_names