digichem-core 7.0.1__py3-none-any.whl → 7.0.3__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__ = "7.0.1"
+__version__ = "7.0.3"
 _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 = "06/10/2025"
+_last_updated_string = "13/11/2025"
 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

@@ -59,7 +59,7 @@ class Digichem_options(Configurable):
     render = Options(
         help = "Options for controlling the appearance of 3D molecule images.",
         enable_rendering = Option(help = "Set to False to disable image rendering.", type = bool, default = True),
-        engine = Option(help = "The rendering engine to use", choices = ["vmd", "batoms"], default = "vmd"),
+        engine = Option(help = "The rendering engine to use", choices = ["vmd", "batoms"], default = "batoms"),
         vmd = Options(help = "VMD specific options (only applies if engine == 'vmd'",
             executable = Option(help = "Path to the VMD (Visual Molecular Dynamics) executable", default = "vmd"),
             tachyon = Option(help = "The tachyon ray-tracing library, performs the actual rendering. Tachyon is typically packaged with VMD, but often isn't added to the path automatically", default = "tachyon"),

digichem/result/excited_state.py

@@ -382,17 +382,16 @@ class Excited_state_transition(Result_object):
                 "label": self.ending_mo.label
             },
             "coefficient": float(self.coefficient),
-            "probability": float(self.probability **2)
+            "probability": float(self.probability)
         }
         
     @classmethod
-    def list_from_parser(self, parser):
+    def list_from_parser(self, parser, threshold = 1e-4):
         """
         Create a list of excited state transitions from an output file parser.
         
         :param parser: An output file parser.
-        :param alpha_mo_list: A Molecular_orbital_list object of the MOs of this system.
-        :param beta_mo_list: A Molecular_orbital_list object of the beta MOs of this system. This can be left as null for restricted calcs.
+        :param threshold: The threshold below which transitions will be discarded.
         :return: A list of Excited_state_transition objects.
         """
         try:
@@ -409,6 +408,10 @@ class Excited_state_transition(Result_object):
 
                 for (starting_mo_index, starting_mo_AB), (ending_mo_index, ending_mo_AB), coefficient in excited_state_transitions:
                     try:
+                        if coefficient **2 < threshold:
+                            # Skip tiny contributions.
+                            continue
+
                         data_list.append({
                             'starting_mo': MOs[starting_mo_AB][starting_mo_index],
                             'ending_mo': MOs[ending_mo_AB][ending_mo_index],

{digichem_core-7.0.1.dist-info → digichem_core-7.0.3.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: digichem-core
-Version: 7.0.1
+Version: 7.0.3
 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-7.0.1.dist-info → digichem_core-7.0.3.dist-info}/RECORD

@@ -1,4 +1,4 @@
-digichem/__init__.py,sha256=g7zlP0UUK90qzJMqXN93hZiSALuY9K2_e-WdI2sHcFU,2287
+digichem/__init__.py,sha256=B84Ts6PW2ZqvYT-BwIGGzLxtvueP4EqRsxu883KGKa4,2287
 digichem/basis.py,sha256=khzIS9A_w8QH2vsXctWr16Bw5TA84_9_Fo-vuveP_5w,4875
 digichem/datas.py,sha256=t2PuQFvPb55WO_qVF3Xz67XNodQDimqYD26VkRPEWLA,433
 digichem/log.py,sha256=tjl8Er16HUsAibBZGZMu8KyT0w53YM3u0Neh_l2jD9Q,6166
@@ -6,7 +6,7 @@ digichem/memory.py,sha256=_HJMwiElr0534lr3h17WwvXOi-DxCN-bAD1Ij8Lwg6U,5638
 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=oDyZFNL6D__wfi0uP2reOtObiqLfzQFb6HwNmcnBvpU,26033
+digichem/config/base.py,sha256=_ViUdljCObLGPzsqEFwqCKzbHRly3nPzALvRcJXW_U8,26036
 digichem/config/locations.py,sha256=Jlvql0KJrJEIO_2U6BRS5bjHelKjGGIETR9hOuNe0K0,584
 digichem/config/parse.py,sha256=amJx89JXkkEyMMSYr5GvLFnLZO3hWahuZtNlx0F0PhA,2667
 digichem/config/util.py,sha256=E-5He3AbrwHNHFbBdfNMOimaDPXqtAi96l-4Acmn08o,4611
@@ -75,7 +75,7 @@ digichem/result/base.py,sha256=Lahahog9EHEQFP--DClyhiFIoJ0bRFJN37GH-Z2Nu2c,11615
 digichem/result/dipole_moment.py,sha256=1Z0qksmk7HYyov7318zWJQVXvteCo59DCCXd2rT2-hg,11082
 digichem/result/emission.py,sha256=XsyOgMtxV6wg9iBpPK-3WSbcIh6ohlZtGybMkuZaEbY,19785
 digichem/result/energy.py,sha256=iboiQF5Twa-TU9b_Utxg5B5U7RmL3LHtRp6XzmQHG0o,10899
-digichem/result/excited_state.py,sha256=Auslt_gYx_aiuiqdIMv7t04zTTvWolA6Mnzy4TKWNYY,34563
+digichem/result/excited_state.py,sha256=oYE_kFIMX5yl3U9mANW8FpwLymOjsNEte6ZOEsyuhfM,34580
 digichem/result/ground_state.py,sha256=B8lOalD90uNq_pMHy0JhwYYY3rlWpcFlOHPLSO5CjhQ,3804
 digichem/result/metadata.py,sha256=Aak2tviK2HXfbr2m97AbNW1myfWVsSBwgT1ISLRKG88,38602
 digichem/result/multi.py,sha256=IzupKHMcXTf6AReeUCjY9Szy2b4TdOHVtC2Tlb9xg0o,4330
@@ -109,8 +109,8 @@ digichem/test/test_translate.py,sha256=_3FkYottqHZGxMSTJkbcE8dQXhQlrNlVS0FjMopIw
 digichem/test/util.py,sha256=p7KgyR9VGPstD7y8FH0onIxgY4YCvSCmbtJ-kJggxeA,8798
 digichem/test/mock/cubegen,sha256=h2HvmW8YbmYDqycnfCJYstZ2yO1uUxErbCWFKgzXaJ8,6781858
 digichem/test/mock/formchk,sha256=KZWhyJtaMXAGX1Xlx7Ikw9gbncOqLrpYkynz9IMYUlY,756867
-digichem_core-7.0.1.dist-info/METADATA,sha256=xnr5au0nCyUyNMzQkTk-h9ilHL40mx_HsMSTVLnV_P8,4098
-digichem_core-7.0.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-digichem_core-7.0.1.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
-digichem_core-7.0.1.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
-digichem_core-7.0.1.dist-info/RECORD,,
+digichem_core-7.0.3.dist-info/METADATA,sha256=U8v1Q_XijfoHUIsIk6xen6LwW7EbTiQ1AK_kyvp4Fkk,4098
+digichem_core-7.0.3.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+digichem_core-7.0.3.dist-info/licenses/COPYING.md,sha256=d-yG6IJrlqLkuiuoOFe331YKzMRS05pnmk4e98gu9pQ,900
+digichem_core-7.0.3.dist-info/licenses/LICENSE,sha256=ZLlePQN2WLgdvmIGLEjjHtgIoneUGR2MgE9yjMg1JiY,1457
+digichem_core-7.0.3.dist-info/RECORD,,