digichem-core 6.0.0rc1__py3-none-any.whl → 6.0.1__py3-none-any.whl

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__ = "6.0.0-pre.1"
+__version__ = "6.0.1"
 _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 = "31/05/2024"
+_last_updated_string = "01/08/2024"
 last_updated = datetime.strptime(_last_updated_string, "%d/%m/%Y")
 
 # The sys attribute 'frozen' is our flag, '_MEIPASS' is the dir location.

digichem/config/base.py

@@ -72,7 +72,7 @@ Possible options are:
         batoms = Options(help = "Beautiful Atoms/Blender specific options (only applies if engine == 'batoms'",
             blender = Option(help = "Path to the blender executable, in which beautiful atoms should be installed", default = None),
             cpus = Option(help = "The number of CPUs/threads to use. This option is overridden if running in a calculation environemnt (where it uses the same number of CPUs as the calculation did)", type = int, default = 1),
-            render_samples = Option(help = "The number of render samples (or passes) to use. Higher values result in higher image quality and greater render times", type = int, default = 256),
+            render_samples = Option(help = "The number of render samples (or passes) to use. Higher values result in higher image quality and greater render times", type = int, default = 64),
             perspective = Option(help = "The perspective mode", choices = ["orthographic", "perspective"], default = "orthographic")
             # TODO: Colour options.
         ),
@@ -318,4 +318,4 @@ To disable the maximum width, set to null.""", type = int, default = 1500),
         except FileNotFoundError as e:
             # We lost the race, give up.
             raise Exception("Failed to write settings to file '{}'; one of the parent directories does not exist".format(path)) from e
-    
+    

digichem/data/batoms/batoms-renderer.py

@@ -210,8 +210,8 @@ def main():
     parser.add_argument("--isovalues", help = "List of isovalues to render", nargs = "*", type = float, default = [])
     parser.add_argument("--isotype", help = "Whether to render positive, negative or both isosurfaces for each isovalue", choices = ["positive", "negative", "both"], default = "both")
     parser.add_argument("--isocolor", help = "The colouring method to use for isosurfaces", choices = ["sign", "cube"], default = "sign")
-    parser.add_argument("--primary-color", help = "RGBA for one of the colors to use for isosurfaces", type = float, nargs = 4, default = [0.1, 0.1, 0.9, 0.7])
-    parser.add_argument("--secondary-color", help = "RGBA for the other color to use for isosurfaces", type = float, nargs = 4, default = [1, 0.058, 0.0, 0.7])
+    parser.add_argument("--primary-color", help = "RGBA for one of the colors to use for isosurfaces", type = float, nargs = 4, default = [0.1, 0.1, 0.9, 0.65])
+    parser.add_argument("--secondary-color", help = "RGBA for the other color to use for isosurfaces", type = float, nargs = 4, default = [1, 0.058, 0.0, 0.65])
     parser.add_argument("--style", help = "Material style for isosurfaces", choices = ('default', 'metallic', 'plastic', 'ceramic', 'mirror'), default = "default")
     parser.add_argument("--cpus", help = "Number of parallel CPUs to use for rendering", type = int, default = 1)
     parser.add_argument("--use-gpu", help = "Whether to enable GPU rendering", action = "store_true")
@@ -243,6 +243,10 @@ def main():
     if args.rotations is not None:
         rotations = [yaml.safe_load(rotation) for rotation in args.rotations]
     
+    # Remove the starting cube object.
+    bpy.ops.object.select_all(action='SELECT')
+    bpy.ops.object.delete()
+
     # Load the input data.
     mol = add_molecule(
         args.cube_file,
@@ -326,6 +330,11 @@ def main():
     # Enable to add an outline.
     #bpy.context.scene.render.use_freestyle = True
     
+    # We have plenty of memory to play with, use one tile.
+    bpy.context.scene.cycles.tile_x = args.resolution
+    bpy.context.scene.cycles.tile_y = args.resolution
+    bpy.context.scene.cycles.tile_size = args.resolution
+
     # Performance options.
     bpy.context.scene.render.threads_mode = 'FIXED'
     bpy.context.scene.render.threads = args.cpus

digichem/file/prattle.py

@@ -155,22 +155,20 @@ class Openprattle_converter():
         inputs = self.input_file        
         
         # GO.
-        try:
-            done_process = subprocess.run(
-                sig,
-                input = inputs,
-                stdout = subprocess.PIPE,
-                stderr = subprocess.PIPE,
-                # TODO: Using universal newlines is probably not safe here; some formats are binary (.cdx etc...)
-                universal_newlines = True,
-                check = True,
-            )
-
-        except CalledProcessError as e:
-            self.handle_logging(e.stderr)
-            raise
+        done_process = subprocess.run(
+            sig,
+            input = inputs,
+            stdout = subprocess.PIPE,
+            stderr = subprocess.PIPE,
+            # TODO: Using universal newlines is probably not safe here; some formats are binary (.cdx etc...)
+            universal_newlines = True,
+        )
 
+        # This can throw exceptions.
         self.handle_logging(done_process.stderr)
+
+        if done_process.returncode != 0:
+            raise Digichem_exception("prattle subprocess returned code {}".format(done_process.returncode))
         
         # Return our output.
         return done_process.stdout if output_file is None else None
@@ -178,17 +176,20 @@ class Openprattle_converter():
     def handle_logging(self, raw_output):
         """
         """
+        exceptions = []
         for raw_message in raw_output.split("\n"):
             if raw_message == "":
                 # Nothing returned, nothing to do.
-                return
+                continue
             
             # Each message should be in JSON, but check.
             try:
                 message = json.loads(raw_message)
                 message_text = message['message']
                 if message['exception']:
-                    message_text += "\n" + message['exception']
+                    exceptions.append(Exception(message['exception']))
+                    continue
+                    #message_text += "\n" + message['exception']
                 digichem.log.get_logger().log(
                     message['levelno'],
                     message_text
@@ -196,6 +197,9 @@ class Openprattle_converter():
 
             except Exception:
                 digichem.log.get_logger().error("Unexpected output from oprattle: '{}'".format(raw_message), exc_info=False)
+
+        if len(exceptions) > 0:
+            raise exceptions[0]
     
 
 

digichem/input/digichem_input.py

@@ -496,5 +496,5 @@ def si_from_file(file_name, file_type = None, *, gen3D = None, **kwargs):
                 return Digichem_coords.from_com(com_file, file_name = file_name, **kwargs)
             
         except:
-            raise ValueError("Could not parse input coordinates from '{}'".format(file_name))
+            raise ValueError("Could not parse coordinates from '{}'".format(file_name))
     

digichem/result/atom.py

@@ -501,7 +501,7 @@ class Atom_list(Result_container, Unmergeable_container_mixin, Molecule_mixin):
         # Then coordinates.
         # No effort is made here to truncate coordinates to a certain precision.
         for atom in self:
-            xyz += "{}    {:f}    {:f}    {:f}\n".format(atom.element.symbol, atom.coords[0], atom.coords[1], atom.coords[2])
+            xyz += "{}    {:f}    {:f}    {:f}\n".format(atom.element.symbol, float(atom.coords[0]), float(atom.coords[1]), float(atom.coords[2]))
         
         return xyz
     
@@ -698,7 +698,7 @@ class Atom(Atom_ABC):
         :param data: The data to parse.
         :param result_set: The partially constructed result set which is being populated.
         """
-        return [self(atom_dict.get('index', index +1), atom_dict['element'], (atom_dict['coords']['x']['value'], atom_dict['coords']['y']['value'], atom_dict['coords']['z']['value']), atom_dict['mass']['value']) for index, atom_dict in enumerate(data)]
+        return [self(atom_dict.get('index', index +1), atom_dict['element'], (float(atom_dict['coords']['x']['value']), float(atom_dict['coords']['y']['value']), float(atom_dict['coords']['z']['value'])), atom_dict['mass']['value']) for index, atom_dict in enumerate(data)]
     
     @classmethod
     def list_from_parser(self, parser):
@@ -729,7 +729,7 @@ class Atom(Atom_ABC):
         zip_data = zip_longest(atomnos, atomcoords, atommasses, fillvalue = None)
         
         # Loop through and rebuild our objects.
-        return [self(index+1, atomic_number, tuple(coords), mass) for index, (atomic_number, coords, mass) in enumerate(zip_data)]
+        return [self(index+1, atomic_number, (float(coords[0]), float(coords[1]), float(coords[2])), mass) for index, (atomic_number, coords, mass) in enumerate(zip_data)]
     
     @classmethod
     def list_from_coords(self, coords):

digichem/result/metadata.py

@@ -162,6 +162,7 @@ class Metadata(Result_object):
             pressure = None,
             orbital_spin_type = None,
             digichem_version = None,
+            silico_version = None,
             solvent = None,
             num_cpu = None,
             memory_available = None,
@@ -221,6 +222,8 @@ class Metadata(Result_object):
         self.pressure = pressure
         self.orbital_spin_type = orbital_spin_type
         # TOOD: Ideally this would be parsed from the calculation output somehow, but this is fine for now.
+        if silico_version:
+            self.digichem_version = silico_version
         self.digichem_version = digichem.__version__ if digichem_version is None else digichem_version
         self.solvent = solvent
         self.num_cpu = num_cpu

digichem/test/test_translate.py

@@ -99,7 +99,7 @@ def test_grid_points():
     
     assert default.translate("gaussian")    == 0
     assert default.translate("orca")        == 100
-    assert default.translate("turbomole")   == 100
+    assert default.translate("turbomole")   == "m3"
     
     # Check the named values.
     for name, value in [("Tiny", 25), ("Small", 50), ("Medium", 100), ("Large", 200), ("Huge", 500)]:

digichem/translate.py

@@ -146,7 +146,7 @@ class Basis_set(Translate):
                 basis_set["turbomole"] = basis_set['name'][:-5] + "**"
                 
             # Gaussian has a strange, contracted style naming scheme for Karlsruhe,
-            # and a misleading/incorrect name for def2-SVP(P).
+            # and a misleading/incorrect name for def2-SV(P).
             #print(basis_set['name'])
             if basis_set['name'] == "def2-SV(P)":
                 basis_set['gaussian'] = "def2SVPP"
@@ -452,12 +452,12 @@ class Cube_grid_points(Translate):
     """A class for converting between cube grid sizes."""
     
     table = [
-        {"name": "Default",     "points": 100,      "gaussian": 0,       "turbomole": 100,      "orca": 100},   # Default depends on the calc program. Gaussian uses a special value of 'zero' to select a default algorithm.
-        {"name": "Tiny",        "points": 25},
-        {"name": "Small",       "points": 50},
-        {"name": "Medium",      "points": 100},
-        {"name": "Large",       "points": 200},
-        {"name": "Huge",        "points": 500},
+        {"name": "Default",     "points": 100,      "gaussian": 0,       "turbomole": "m3",      "orca": 100},   # Default depends on the calc program. Gaussian uses a special value of 'zero' to select a default algorithm.
+        {"name": "Tiny",        "points": 25,                            "turbomole": "1",                  },
+        {"name": "Small",       "points": 50,                            "turbomole": "2",                  },
+        {"name": "Medium",      "points": 100,                           "turbomole": "3",                  },
+        {"name": "Large",       "points": 200,                           "turbomole": "4",                  },
+        {"name": "Huge",        "points": 500,                           "turbomole": "5",                  },
         
     ]
 

{digichem_core-6.0.0rc1.dist-info → digichem_core-6.0.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: digichem-core
-Version: 6.0.0rc1
+Version: 6.0.1
 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
@@ -53,6 +53,10 @@ This is Digichem-core, the open-source library for Digichem. If you are looking
  - Alternatively, if you are looking for the full Digichem program, try [Build-boy](https://github.com/Digichem-Project/build-boy)
  - If you'd like more information on the Digichem project, check out the [website](https://www.digi-chem.co.uk)
 
+## Documentation
+
+Please refer to the main Digichem [documentation](https://doc.digi-chem.co.uk) for further reading.
+
 ## Dependencies
 
  - adjustText
@@ -93,4 +97,4 @@ Documentation coming soon.
 
 Digichem-core is licensed under the BSD-3-Clause license, but some files are licensed separately. See [COPYING.md](COPYING.md) for full details.
 
-The Digichem logo and branding is Copyright Digichem 2024, you may not use them in any way (although you are welcome to look at them).
+The Digichem logo and branding is Copyright Digichem 2024, you may not use them in any way (although you are welcome to look at them).

{digichem_core-6.0.0rc1.dist-info → digichem_core-6.0.1.dist-info}/RECORD

@@ -1,12 +1,12 @@
-digichem/__init__.py,sha256=AcSzlJyFoMshNTl184MFWDGKJuoU5WBhQnmdl7j-0tg,2293
+digichem/__init__.py,sha256=xLNrL0eRkW97U0pkYCRbIk1AM-LDn8Jh02duTrdNxeg,2287
 digichem/basis.py,sha256=PDcfA8LuboEqLwMX4cktewdchxFJ5fMPdzR9-Ui16K4,4851
 digichem/datas.py,sha256=t2PuQFvPb55WO_qVF3Xz67XNodQDimqYD26VkRPEWLA,433
 digichem/log.py,sha256=tjl8Er16HUsAibBZGZMu8KyT0w53YM3u0Neh_l2jD9Q,6166
 digichem/memory.py,sha256=jfeb1AYMOdm22vSKMHf01IDzRJCCoDnowh_OB38VVNM,5375
-digichem/translate.py,sha256=d3rZl8iM7oq_AubCircuNJtjwuQZMYMwLUxnEPaDnbs,21009
+digichem/translate.py,sha256=YKm7wko13A17zQJW8qOT52rzp9wDmR0GDzOepuzr75I,21326
 digichem/config/README,sha256=0y5sxYPAmpD3XNzgJrr-U8xmiQbheC8bz8lvnNmsNtc,180
 digichem/config/__init__.py,sha256=wXnmk1fuNZeHOKz06wBfTUkM8-XuW08F2H8QiHyS8Xs,227
-digichem/config/base.py,sha256=6Lx6iZNZc4qveuLmnByRcHpJRlUjUdKjG5ZfkwBiAY0,24585
+digichem/config/base.py,sha256=dd6ApHjM9UbkQ2wTDeMHaMwQkHlqvf35mdnb5HFLmcY,24585
 digichem/config/locations.py,sha256=Jlvql0KJrJEIO_2U6BRS5bjHelKjGGIETR9hOuNe0K0,584
 digichem/config/parse.py,sha256=amJx89JXkkEyMMSYr5GvLFnLZO3hWahuZtNlx0F0PhA,2667
 digichem/config/util.py,sha256=i5NgxLPcLx1RM4bArog77hsHxkQmwlqyzJbDtrozBG0,4613
@@ -17,7 +17,7 @@ digichem/data/batoms/COPYING,sha256=cZepDmXS1dlBlf2hQ8Ez4mYUp1JkXhSISULqFMaU3-Y,
 digichem/data/batoms/LICENSE,sha256=ixuiBLtpoK3iv89l7ylKkg9rs2GzF9ukPH7ynZYzK5s,35148
 digichem/data/batoms/README,sha256=WqRkTUFuvleDNkwra2vPwuiHYy9YoRNcT82oke4MftM,224
 digichem/data/batoms/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
-digichem/data/batoms/batoms-renderer.py,sha256=s4du61rA1LnSSWb2-MnW2eWBPOz2U6EjwnBbiXDUP0Y,13826
+digichem/data/batoms/batoms-renderer.py,sha256=BPgxBH4BlBaKzH6UYU933hR60YNGWr5sT-a4FXXiOpw,14168
 digichem/data/config/digichem.yaml,sha256=UhPTEvVssN2FVNCakkwGxrUeD9hXLVO1urSmGdfDjn4,30360
 digichem/data/tachyon/COPYING.md,sha256=GRiBuwmAHaIlamBpWxTsyn_p04chI28RiRTAT3m8aXg,202
 digichem/data/tachyon/LICENSE,sha256=pZ-1ttB2_3CeqjwekQHX6jlPIeFvX32KbyLFNoUJMhc,1532
@@ -36,7 +36,7 @@ digichem/file/__init__.py,sha256=vcDfoYlL0YbFcCyw-3D4SiGtA-hxkFKUtP30DO-JvqE,62
 digichem/file/base.py,sha256=841-v2GWdba-o7BP0ZtLMFNyfEMDM2HvBTYiozuV_fI,17342
 digichem/file/cube.py,sha256=kvNnyKHs0c0L-7LnYggvil-ciDEwNWAhOZT2-KgyP5s,13759
 digichem/file/fchk.py,sha256=tWhp0daZPMlYmqkGkidUFwVHTA-8wCUf6Py6CNeT7tk,4035
-digichem/file/prattle.py,sha256=ArydR-NJOLqdF0bZF_0UERV6gzuYVEaziIuLNTK-TMA,9724
+digichem/file/prattle.py,sha256=LDayqA7TZVMJKekyl4laHePOCesfBcQ36ul0516OEfo,9927
 digichem/file/types.py,sha256=PoaCBL1fmyufduWSgBkIwnZhGPVTc06ru5YFvuvk4Ug,3533
 digichem/image/__init__.py,sha256=T9fN41dV0oZ7dT_MES7iYaFdPgzZM5R5hhIvvhlY8U4,133
 digichem/image/base.py,sha256=6LGIYK2zB7lQxFhV5t2ZJPcpNMOqRv-JzrBJEeTF9Wg,5193
@@ -49,7 +49,7 @@ digichem/image/structure.py,sha256=gxgX5cXA3BaqBh5K7UPcVGWX-yG5kc6Robf5sWT1IYM,4
 digichem/image/vmd.py,sha256=OqZJO08dpZWdqVav2-1GNxvxRmw6RdpF-jCvGS6wUpQ,39011
 digichem/input/__init__.py,sha256=SxCeQkUNOalYu9oxhPGHQHX6s5CqBlSVuMUt7n-ywFw,165
 digichem/input/base.py,sha256=9nxut3IlvKSYCjRUzpi7SdlaO_4MU8KWAecV-z3T1jo,3082
-digichem/input/digichem_input.py,sha256=-uGcJtJrb55Y3uzAKiCI_pBENa_m0nmyhy9daFkgaq0,19670
+digichem/input/digichem_input.py,sha256=dHpapTmDbAk93ve7UcgmiXZzC2PShhcYMJ9BBQF1ces,19664
 digichem/input/gaussian.py,sha256=ZwfCA0jgHcY8JVcyyKmnchU-OyQ26-8ynQJdeYtNT7A,5651
 digichem/misc/__init__.py,sha256=gRlflbkXYyKvqeQ2KTnNAdJ00S6Vhmk-tzSVCBSiWgk,162
 digichem/misc/argparse.py,sha256=AG33L7MCi-ftb4XnvndQb4hKcorzJxESAVB0HIZRlcw,1371
@@ -68,14 +68,14 @@ digichem/parse/turbomole.py,sha256=3DJjXcfYw2RHL6bYbw9VUspYJ_dpVEiUVAartLAHlcI,9
 digichem/parse/util.py,sha256=ndeE3R_F-HlbI-dCXPEa7v_n7iVwwB7_aMoOju4tOxg,25097
 digichem/result/__init__.py,sha256=FUNL2pc2bP3XNVFRrlyrTppVWEsPRHcThLiVytpsH84,222
 digichem/result/angle.py,sha256=jehU0dRN4nALvUFzIdkh4GGQORq4lgXre8ZfFQMzB94,5043
-digichem/result/atom.py,sha256=_YD0TNit7XPuRqHLpuqXifdx9d5fxYvfdJIxj0D_jxo,27554
+digichem/result/atom.py,sha256=1eYBrZnE8jwycwt39vg8qhn3ShEPqhXwY7VCDrooVLw,27637
 digichem/result/base.py,sha256=SH4GAZt-6GsHihAUWLUXjnIhhp_jSmpebx2yJQkIr9M,9630
 digichem/result/dipole_moment.py,sha256=Pbx9o3j7ZQB5vtZlvt5yhLrvKTXpC69EGlhTXj00HT4,11075
 digichem/result/emission.py,sha256=0OPXNR1ZX9ALpjD0Ie5OkrOHNDDz6FsK3pK_0GyqqLI,19754
 digichem/result/energy.py,sha256=53Dm2kHA-x8KtDY3Wq52cPbpE5E01W1lQTNaLe0goZE,10851
 digichem/result/excited_state.py,sha256=gBPQsOxfdflyq8zJLKKyGgux01qS4O16GeW-Yjv8u_M,33930
 digichem/result/ground_state.py,sha256=JMRBQ-MC2Ak8Ur-TXGzNkJtSVykkhswHPTOnttZFujE,3790
-digichem/result/metadata.py,sha256=yef6aWUH3TmW5GgBeNJ5lxh9S04OtcxtMPkpP6OLB4I,26777
+digichem/result/metadata.py,sha256=ZfmXzXL6WFSFxe62TYlF5GEwzN3vWhD5iWorC3eZLV8,26890
 digichem/result/multi.py,sha256=IzupKHMcXTf6AReeUCjY9Szy2b4TdOHVtC2Tlb9xg0o,4330
 digichem/result/nmr.py,sha256=u3qXZRrTBvUnfJexrtEHZLIyQ4dq_zFDXwcC2PoEGqQ,47263
 digichem/result/orbital.py,sha256=6BX4GfnLJRj_AZs75FWPLFX6r0z9OL0OSh1v8EOHqws,28271
@@ -102,10 +102,10 @@ digichem/test/test_input.py,sha256=TLGFxsSYGKTUSO5fxjZN2VqzDZFP3AHlbrE2JGmnq8g,1
 digichem/test/test_parsing.py,sha256=OAK3QJfHEehhhLF4Z75o5Fj-hKakfhrXtt5PRPnDY6c,3197
 digichem/test/test_prattle.py,sha256=x-CeVX3Gbs5BHGndBGrtseGZwgUm3jamxstFijmKB5w,1033
 digichem/test/test_result.py,sha256=BPo9-weVCBL_0dgcETDdWkQ20msCSDTStZ7tPB1t55o,24328
-digichem/test/test_translate.py,sha256=daKoO9KPJ_e-5sceHP3fyjD12p6k_P1xzM6cbycQM9c,3574
+digichem/test/test_translate.py,sha256=_3FkYottqHZGxMSTJkbcE8dQXhQlrNlVS0FjMopIwl4,3575
 digichem/test/util.py,sha256=R4lE1pg0SzpTbJIQnFh_ffeNb9jAnfFIhp-6F-_fX7Q,8576
-digichem_core-6.0.0rc1.dist-info/METADATA,sha256=_EhrGVrkXUndKhDXq63ezQ4L5DvgVGpxwD01X4W7O_I,3933
-digichem_core-6.0.0rc1.dist-info/WHEEL,sha256=zEMcRr9Kr03x1ozGwg5v9NQBKn3kndp6LSoSlVg-jhU,87
-digichem_core-6.0.0rc1.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
-digichem_core-6.0.0rc1.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
-digichem_core-6.0.0rc1.dist-info/RECORD,,
+digichem_core-6.0.1.dist-info/METADATA,sha256=wu-J74dMb0yQKcdNRZy1C7peWg2ZgjT09fv-9n8qPrM,4050
+digichem_core-6.0.1.dist-info/WHEEL,sha256=1yFddiXMmvYK7QYTqtRNtX66WJ0Mz8PYEiEUoOUUxRY,87
+digichem_core-6.0.1.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
+digichem_core-6.0.1.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
+digichem_core-6.0.1.dist-info/RECORD,,

{digichem_core-6.0.0rc1.dist-info → digichem_core-6.0.1.dist-info}/WHEEL

@@ -1,4 +1,4 @@
 Wheel-Version: 1.0
-Generator: hatchling 1.24.2
+Generator: hatchling 1.25.0
 Root-Is-Purelib: true
 Tag: py3-none-any