MultiOptPy 1.20.3__tar.gz → 1.20.4__tar.gz

{multioptpy-1.20.3 → multioptpy-1.20.4/MultiOptPy.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MultiOptPy
-Version: 1.20.3
+Version: 1.20.4
 Summary: Multifunctional geometry optimization tools for quantum chemical calculations.
 Author-email: ss0832 <highlighty876@gmail.com>
 License: GPLv3
@@ -29,7 +29,7 @@ Dynamic: license-file
 [![Buy Me A Coffee](https://img.shields.io/badge/Buy%20Me%20a%20Coffee-ffdd00?style=for-the-badge&logo=buy-me-a-coffee&logoColor=black)](https://buymeacoffee.com/ss0832)
 
 [![PyPI Downloads](https://static.pepy.tech/personalized-badge/multioptpy?period=total&units=INTERNATIONAL_SYSTEM&left_color=BLACK&right_color=GREEN&left_text=downloads)](https://pepy.tech/projects/multioptpy)
-[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17839100.svg)](https://doi.org/10.5281/zenodo.17839100)
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17970774.svg)](https://doi.org/10.5281/zenodo.17970774)
 
 If this tool helped your studies, education, or saved your time, I'd appreciate a coffee!
 Your support serves as a great encouragement for this personal project and fuels my next journey.
@@ -412,13 +412,13 @@ If you use MultiOptPy in your research, please cite it as follows:
   month        = dec,
   year         = 2025,
   publisher    = {Zenodo},
-  version      = {v1.20.2},
-  doi          = {10.5281/zenodo.17839100},
-  url          = {[https://doi.org/10.5281/zenodo.17839100](https://doi.org/10.5281/zenodo.17839100)}
+  version      = {v1.20.3},
+  doi          = {10.5281/zenodo.17970774},
+  url          = {https://doi.org/10.5281/zenodo.17970774}
 }
 ```
 ```
-ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.2). Zenodo. https://doi.org/10.5281/zenodo.17839100
+ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.3). Zenodo. https://doi.org/10.5281/zenodo.17970774
 ```
 
 ## Setting Up an Environment for Using NNP(UMA) on Windows 11

{multioptpy-1.20.3/MultiOptPy.egg-info → multioptpy-1.20.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MultiOptPy
-Version: 1.20.3
+Version: 1.20.4
 Summary: Multifunctional geometry optimization tools for quantum chemical calculations.
 Author-email: ss0832 <highlighty876@gmail.com>
 License: GPLv3
@@ -29,7 +29,7 @@ Dynamic: license-file
 [![Buy Me A Coffee](https://img.shields.io/badge/Buy%20Me%20a%20Coffee-ffdd00?style=for-the-badge&logo=buy-me-a-coffee&logoColor=black)](https://buymeacoffee.com/ss0832)
 
 [![PyPI Downloads](https://static.pepy.tech/personalized-badge/multioptpy?period=total&units=INTERNATIONAL_SYSTEM&left_color=BLACK&right_color=GREEN&left_text=downloads)](https://pepy.tech/projects/multioptpy)
-[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17839100.svg)](https://doi.org/10.5281/zenodo.17839100)
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17970774.svg)](https://doi.org/10.5281/zenodo.17970774)
 
 If this tool helped your studies, education, or saved your time, I'd appreciate a coffee!
 Your support serves as a great encouragement for this personal project and fuels my next journey.
@@ -412,13 +412,13 @@ If you use MultiOptPy in your research, please cite it as follows:
   month        = dec,
   year         = 2025,
   publisher    = {Zenodo},
-  version      = {v1.20.2},
-  doi          = {10.5281/zenodo.17839100},
-  url          = {[https://doi.org/10.5281/zenodo.17839100](https://doi.org/10.5281/zenodo.17839100)}
+  version      = {v1.20.3},
+  doi          = {10.5281/zenodo.17970774},
+  url          = {https://doi.org/10.5281/zenodo.17970774}
 }
 ```
 ```
-ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.2). Zenodo. https://doi.org/10.5281/zenodo.17839100
+ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.3). Zenodo. https://doi.org/10.5281/zenodo.17970774
 ```
 
 ## Setting Up an Environment for Using NNP(UMA) on Windows 11

{multioptpy-1.20.3 → multioptpy-1.20.4}/README.md

@@ -9,7 +9,7 @@
 [![Buy Me A Coffee](https://img.shields.io/badge/Buy%20Me%20a%20Coffee-ffdd00?style=for-the-badge&logo=buy-me-a-coffee&logoColor=black)](https://buymeacoffee.com/ss0832)
 
 [![PyPI Downloads](https://static.pepy.tech/personalized-badge/multioptpy?period=total&units=INTERNATIONAL_SYSTEM&left_color=BLACK&right_color=GREEN&left_text=downloads)](https://pepy.tech/projects/multioptpy)
-[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17839100.svg)](https://doi.org/10.5281/zenodo.17839100)
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17970774.svg)](https://doi.org/10.5281/zenodo.17970774)
 
 If this tool helped your studies, education, or saved your time, I'd appreciate a coffee!
 Your support serves as a great encouragement for this personal project and fuels my next journey.
@@ -392,13 +392,13 @@ If you use MultiOptPy in your research, please cite it as follows:
   month        = dec,
   year         = 2025,
   publisher    = {Zenodo},
-  version      = {v1.20.2},
-  doi          = {10.5281/zenodo.17839100},
-  url          = {[https://doi.org/10.5281/zenodo.17839100](https://doi.org/10.5281/zenodo.17839100)}
+  version      = {v1.20.3},
+  doi          = {10.5281/zenodo.17970774},
+  url          = {https://doi.org/10.5281/zenodo.17970774}
 }
 ```
 ```
-ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.2). Zenodo. https://doi.org/10.5281/zenodo.17839100
+ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.3). Zenodo. https://doi.org/10.5281/zenodo.17970774
 ```
 
 ## Setting Up an Environment for Using NNP(UMA) on Windows 11

{multioptpy-1.20.3 → multioptpy-1.20.4}/multioptpy/optimization.py

@@ -339,8 +339,6 @@ class StandardHandler(BasePotentialHandler):
         state.Model_hess = copy.deepcopy(self.calculator.Model_hess)
         return state
 
-
-
 class ModelFunctionHandler(BasePotentialHandler):
     def __init__(self, calc1, calc2, mf_args, config, file_io, base_dir, force_data):
         super().__init__(config, file_io, base_dir, force_data)
@@ -360,13 +358,11 @@ class ModelFunctionHandler(BasePotentialHandler):
         self.bitss_geom2_history = []
         self.bitss_ref_geom = None
         
-      
         self.bitss_initialized = False 
 
         if self.is_bitss:
             self._setup_bitss_initialization()
 
- 
     def _load_mf_class(self):
         if self.method_name == "opt_meci": 
             return OptMECI()
@@ -396,7 +392,6 @@ class ModelFunctionHandler(BasePotentialHandler):
         if len(self.params) < 1:
             raise ValueError("BITSS requires a reference geometry file path.")
         
-    
         temp_io = FileIO(self.base_dir, self.params[0])
         g_list, _, _ = temp_io.make_geometry_list(self.config.electric_charge_and_multiplicity)
         
@@ -414,7 +409,6 @@ class ModelFunctionHandler(BasePotentialHandler):
             n_atoms = len(self.single_element_list)
             geom_1, geom_2 = state.geometry[:n_atoms], state.geometry[n_atoms:]
             
-          
             if not self.bitss_initialized:
                 self.mf_instance = BITSSModelFunction(geom_1, geom_2)
                 self._apply_config_params()
@@ -422,11 +416,18 @@ class ModelFunctionHandler(BasePotentialHandler):
         else:
             geom_1 = geom_2 = state.geometry
 
-     
         # State 1
         e1, g1, ex1 = self._run_calc(self.calc1, geom_1, self.single_element_list, self.config.electric_charge_and_multiplicity, "State1", iter_idx)
+        
         # State 2
-        chg_mult_2 = self.config.electric_charge_and_multiplicity if self.is_bitss else [int(self.params[0]), int(self.params[1])]
+        if self.is_bitss:
+            chg_mult_2 = self.config.electric_charge_and_multiplicity
+        else:
+            if len(self.params) >= 2:
+                chg_mult_2 = [int(self.params[0]), int(self.params[1])]
+            else:
+                chg_mult_2 = self.config.electric_charge_and_multiplicity
+
         e2, g2, ex2 = self._run_calc(self.calc2, geom_2, self.single_element_list, chg_mult_2, "State2", iter_idx)
 
         if ex1 or ex2:
@@ -530,7 +531,6 @@ class ModelFunctionHandler(BasePotentialHandler):
         
         return state
 
-   
     def _make_block_diag_hess(self, h1, h2):
         d1 = h1.shape[0]
         d2 = h2.shape[0]
@@ -554,9 +554,30 @@ class ModelFunctionHandler(BasePotentialHandler):
         os.makedirs(run_dir, exist_ok=True)
         old_dir = calc_inst.BPA_FOLDER_DIRECTORY
         calc_inst.BPA_FOLDER_DIRECTORY = run_dir
+        
+        # Charge/Multiplicity update for PySCF compatibility
+        calc_inst.electronic_charge = chg_mult[0]
+        calc_inst.spin_multiplicity = chg_mult[1]
+
         geom_str = self.file_io.print_geometry_list(geom * self.config.bohr2angstroms, elems, chg_mult, display_flag=True)
         inp_path = self.file_io.make_psi4_input_file(geom_str, iter_idx, path=run_dir)
-        e, g, _, ex = calc_inst.single_point(inp_path, [element_number(el) for el in elems], iter_idx, chg_mult, method="")
+        
+        # Method string for xTB
+        method_str = getattr(calc_inst, "xtb_method", "")
+        if method_str is None:
+            method_str = ""
+
+        # [FIX] Convert list to numpy array (int) to avoid 'list has no attribute tolist' error in tblite tools
+        atom_nums = np.array([element_number(el) for el in elems], dtype=int)
+
+        e, g, _, ex = calc_inst.single_point(
+            inp_path, 
+            atom_nums,  # Passing numpy array instead of list
+            iter_idx, 
+            chg_mult, 
+            method=method_str
+        )
+        
         calc_inst.BPA_FOLDER_DIRECTORY = old_dir
         return e, g, ex
 
@@ -569,8 +590,7 @@ class ModelFunctionHandler(BasePotentialHandler):
                 f.write(f"{len(g)}\nBITSS_Step {s}\n")
                 for i, atom in enumerate(g):
                     f.write(f"{self.single_element_list[i]:2s} {atom[0]:12.8f} {atom[1]:12.8f} {atom[2]:12.8f}\n")
-                    
-                    
+  
 class ONIOMHandler(BasePotentialHandler):
     """
     Handles ONIOM calculations with microiterations.

{multioptpy-1.20.3 → multioptpy-1.20.4}/pyproject.toml

@@ -11,7 +11,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "MultiOptPy"
-version = "1.20.3"
+version = "1.20.4"
 description = "Multifunctional geometry optimization tools for quantum chemical calculations."
 readme = "README.md"
 requires-python = ">=3.12"
@@ -45,4 +45,5 @@ orientsearch = "multioptpy.entrypoints:run_orientsearch"
 
 [tool.setuptools.packages.find]
 where = ["."]
-include = ["multioptpy*"]
+
+include = ["multioptpy*"]