MultiOptPy 1.21.0__tar.gz → 1.21.1__tar.gz

{multioptpy-1.21.0 → multioptpy-1.21.1/MultiOptPy.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MultiOptPy
-Version: 1.21.0
+Version: 1.21.1
 Summary: Multifunctional geometry optimization tools for quantum chemical calculations.
 Author-email: ss0832 <highlighty876@gmail.com>
 License-Expression: GPL-3.0-or-later
@@ -20,6 +20,10 @@ Dynamic: license-file
 
 # MultiOptPy
 
+**Status: Maintenance Mode**
+This project is currently in maintenance mode following the release of version 1.21.0. Version 1.21.0 represents the most recent stable release, incorporating the latest structural optimization algorithms and interface modifications developed within this framework. Active development of new functionalities is suspended. Future updates may be limited to specific bug fixes or dependency adjustments, and the frequency of these updates is undetermined. The repository remains accessible under the GNU Affero General Public License v3.0. Users seeking to implement new features or modify existing algorithms are advised to fork the codebase for independent development.
+
+
 [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1wpW8YO8r9gq20GACyzdaEsFK4Va1JQs4?usp=sharing) (Test 1, only use GFN2-xTB)
 
 
@@ -29,9 +33,9 @@ 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.18529521.svg)](https://doi.org/10.5281/zenodo.18529521)
-
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.18737307.svg)](https://doi.org/10.5281/zenodo.18737307)
 
+(Docker images) https://github.com/ss0832/mop_docker_image
 
 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.
@@ -226,6 +230,12 @@ For relaxed scan (Similar to functions implemented in Gaussian)
 ```
 python relaxed_scan.py SN2.xyz -nsample 8 -scan bond 1,2 1.3,2.6 -elec -1 -spin 0 -xtb GFN2-xTB -opt crsirfo_block_fsb -modelhess
 ```
+For reaction network exploration
+```
+python run_mapper.py mapper_test.xyz -cfg config_mapper_test.json
+```
+Test of run_mapping.py (https://github.com/ss0832/mop_mapper_test/).
+
 ## Options
 (optmain.py)
 
@@ -412,15 +422,15 @@ If you use MultiOptPy in your research, please cite it as follows:
   author       = {ss0832},
   title        = {MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations},
   month        = dec,
-  year         = 2025,
+  year         = 2026,
   publisher    = {Zenodo},
-  version      = {v1.20.8},
-  doi          = {10.5281/zenodo.18529521},
-  url          = {https://doi.org/10.5281/zenodo.18529521}
+  version      = {v1.21.0},
+  doi          = {10.5281/zenodo.18737307},
+  url          = {https://doi.org/10.5281/zenodo.18737307}
 }
 ```
 ```
-ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.8). Zenodo. https://doi.org/10.5281/zenodo.18529521
+ss0832. (2026). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.21.0). Zenodo. https://doi.org/10.5281/zenodo.18737307
 ```
 
 ## Setting Up an Environment for Using NNP(UMA) on Windows 11
@@ -491,3 +501,4 @@ This enables **MultiOptPy** to use the **uma-s-1p1 NNP model**.
 conda env create -f environment_win11uma.yml
 conda activate test_mop_win11_uma
 ```
+

{multioptpy-1.21.0/MultiOptPy.egg-info → multioptpy-1.21.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: MultiOptPy
-Version: 1.21.0
+Version: 1.21.1
 Summary: Multifunctional geometry optimization tools for quantum chemical calculations.
 Author-email: ss0832 <highlighty876@gmail.com>
 License-Expression: GPL-3.0-or-later
@@ -20,6 +20,10 @@ Dynamic: license-file
 
 # MultiOptPy
 
+**Status: Maintenance Mode**
+This project is currently in maintenance mode following the release of version 1.21.0. Version 1.21.0 represents the most recent stable release, incorporating the latest structural optimization algorithms and interface modifications developed within this framework. Active development of new functionalities is suspended. Future updates may be limited to specific bug fixes or dependency adjustments, and the frequency of these updates is undetermined. The repository remains accessible under the GNU Affero General Public License v3.0. Users seeking to implement new features or modify existing algorithms are advised to fork the codebase for independent development.
+
+
 [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1wpW8YO8r9gq20GACyzdaEsFK4Va1JQs4?usp=sharing) (Test 1, only use GFN2-xTB)
 
 
@@ -29,9 +33,9 @@ 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.18529521.svg)](https://doi.org/10.5281/zenodo.18529521)
-
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.18737307.svg)](https://doi.org/10.5281/zenodo.18737307)
 
+(Docker images) https://github.com/ss0832/mop_docker_image
 
 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.
@@ -226,6 +230,12 @@ For relaxed scan (Similar to functions implemented in Gaussian)
 ```
 python relaxed_scan.py SN2.xyz -nsample 8 -scan bond 1,2 1.3,2.6 -elec -1 -spin 0 -xtb GFN2-xTB -opt crsirfo_block_fsb -modelhess
 ```
+For reaction network exploration
+```
+python run_mapper.py mapper_test.xyz -cfg config_mapper_test.json
+```
+Test of run_mapping.py (https://github.com/ss0832/mop_mapper_test/).
+
 ## Options
 (optmain.py)
 
@@ -412,15 +422,15 @@ If you use MultiOptPy in your research, please cite it as follows:
   author       = {ss0832},
   title        = {MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations},
   month        = dec,
-  year         = 2025,
+  year         = 2026,
   publisher    = {Zenodo},
-  version      = {v1.20.8},
-  doi          = {10.5281/zenodo.18529521},
-  url          = {https://doi.org/10.5281/zenodo.18529521}
+  version      = {v1.21.0},
+  doi          = {10.5281/zenodo.18737307},
+  url          = {https://doi.org/10.5281/zenodo.18737307}
 }
 ```
 ```
-ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.8). Zenodo. https://doi.org/10.5281/zenodo.18529521
+ss0832. (2026). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.21.0). Zenodo. https://doi.org/10.5281/zenodo.18737307
 ```
 
 ## Setting Up an Environment for Using NNP(UMA) on Windows 11
@@ -491,3 +501,4 @@ This enables **MultiOptPy** to use the **uma-s-1p1 NNP model**.
 conda env create -f environment_win11uma.yml
 conda activate test_mop_win11_uma
 ```
+

{multioptpy-1.21.0 → multioptpy-1.21.1}/README.md

@@ -1,5 +1,9 @@
 # MultiOptPy
 
+**Status: Maintenance Mode**
+This project is currently in maintenance mode following the release of version 1.21.0. Version 1.21.0 represents the most recent stable release, incorporating the latest structural optimization algorithms and interface modifications developed within this framework. Active development of new functionalities is suspended. Future updates may be limited to specific bug fixes or dependency adjustments, and the frequency of these updates is undetermined. The repository remains accessible under the GNU Affero General Public License v3.0. Users seeking to implement new features or modify existing algorithms are advised to fork the codebase for independent development.
+
+
 [![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/drive/1wpW8YO8r9gq20GACyzdaEsFK4Va1JQs4?usp=sharing) (Test 1, only use GFN2-xTB)
 
 
@@ -9,9 +13,9 @@
 [![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.18529521.svg)](https://doi.org/10.5281/zenodo.18529521)
-
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.18737307.svg)](https://doi.org/10.5281/zenodo.18737307)
 
+(Docker images) https://github.com/ss0832/mop_docker_image
 
 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.
@@ -206,6 +210,12 @@ For relaxed scan (Similar to functions implemented in Gaussian)
 ```
 python relaxed_scan.py SN2.xyz -nsample 8 -scan bond 1,2 1.3,2.6 -elec -1 -spin 0 -xtb GFN2-xTB -opt crsirfo_block_fsb -modelhess
 ```
+For reaction network exploration
+```
+python run_mapper.py mapper_test.xyz -cfg config_mapper_test.json
+```
+Test of run_mapping.py (https://github.com/ss0832/mop_mapper_test/).
+
 ## Options
 (optmain.py)
 
@@ -392,15 +402,15 @@ If you use MultiOptPy in your research, please cite it as follows:
   author       = {ss0832},
   title        = {MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations},
   month        = dec,
-  year         = 2025,
+  year         = 2026,
   publisher    = {Zenodo},
-  version      = {v1.20.8},
-  doi          = {10.5281/zenodo.18529521},
-  url          = {https://doi.org/10.5281/zenodo.18529521}
+  version      = {v1.21.0},
+  doi          = {10.5281/zenodo.18737307},
+  url          = {https://doi.org/10.5281/zenodo.18737307}
 }
 ```
 ```
-ss0832. (2025). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.20.8). Zenodo. https://doi.org/10.5281/zenodo.18529521
+ss0832. (2026). MultiOptPy: Multifunctional geometry optimization tools for quantum chemical calculations (v1.21.0). Zenodo. https://doi.org/10.5281/zenodo.18737307
 ```
 
 ## Setting Up an Environment for Using NNP(UMA) on Windows 11
@@ -471,3 +481,4 @@ This enables **MultiOptPy** to use the **uma-s-1p1 NNP model**.
 conda env create -f environment_win11uma.yml
 conda activate test_mop_win11_uma
 ```
+

{multioptpy-1.21.0 → multioptpy-1.21.1}/multioptpy/Calculator/ase_calculation_tools.py

@@ -80,7 +80,7 @@ class Calculation:
         self.FUNCTIONAL = kwarg.get("FUNCTIONAL", "PBE")
         self.BASIS_SET = kwarg.get("BASIS_SET", "6-31G(d)")
         self.FC_COUNT = kwarg.get("FC_COUNT", 1)
-        self.BPA_FOLDER_DIRECTORY = kwarg.get("BPA_FOLDER_DIRECTORY", None)
+        self.BPA_FOLDER_DIRECTORY = kwarg.get("BPA_FOLDER_DIRECTORY", "./")
         self.Model_hess = kwarg.get("Model_hess", None)
         self.unrestrict = kwarg.get("unrestrict", None)
         self.software_type = kwarg.get("software_type", None)

{multioptpy-1.21.0 → multioptpy-1.21.1}/multioptpy/Calculator/pyscf_calculation_tools.py

@@ -42,7 +42,7 @@ class Calculation:
         self.SET_MEMORY = kwarg.get("SET_MEMORY", "4GB")
         self.FUNCTIONAL = kwarg.get("FUNCTIONAL", "b3lyp")
         self.FC_COUNT = kwarg.get("FC_COUNT", 1)
-        self.BPA_FOLDER_DIRECTORY = kwarg.get("BPA_FOLDER_DIRECTORY", None)
+        self.BPA_FOLDER_DIRECTORY = kwarg.get("BPA_FOLDER_DIRECTORY", "./")
         self.Model_hess = kwarg.get("Model_hess", None)
         self.electronic_charge = kwarg.get("electronic_charge", 0)
         self.spin_multiplicity = kwarg.get("spin_multiplicity", 1)

{multioptpy-1.21.0 → multioptpy-1.21.1}/multioptpy/Wrapper/mapper.py

@@ -866,7 +866,7 @@ class ReactionNetworkMapper:
         graph_json: str = "reaction_network.json",
         max_iterations: int = 50,
         resume: bool = False,
-        boltzmann_resample_attempts: int = 10000,
+        boltzmann_resample_attempts: int = 1000000,
         rng_seed: int = 42,
         energy_tolerance_kcalmol: float = 1.0,
         config_file_path: str | None = None,

{multioptpy-1.21.0 → multioptpy-1.21.1}/multioptpy/interface.py

@@ -198,6 +198,7 @@ def call_optimizeparser(parser):
     parser.add_argument("-press", "--pressure",  type=float, default='101325', help='pressure to calculate thermochemistry (Unit: Pa) (default: 101325Pa)')
     parser.add_argument("-negeigval", "--detect_negative_eigenvalues", help="Detect negative eigenvalues in the Hessian matrix at ITR. 0 if you calculate exact hessian (-fc >0). If negative eigenvalues are not detected and saddle_order > 0, the optimization is stopped.", action='store_true')
     parser.add_argument("-mf", "--model_function", nargs="*",  type=str, default=[], help='minimize model function(ex.) [[model function type (seam, avoid, conical etc.)] [electronic charge] [spin multiplicity]] ')
+    parser.add_argument('-nosymm','--no_symmetry_analyzer', help="Do not apply the symmetry analyzer after convergence. (Treat as C1 symmetry)", action='store_true')
     
     return parser
 

{multioptpy-1.21.0 → multioptpy-1.21.1}/multioptpy/optimization.py

@@ -101,6 +101,7 @@ class OptimizationConfig:
         self.spin_multiplicity = args.spin_multiplicity
         self.electronic_charge = args.electronic_charge
         self.model_function = args.model_function
+        self.no_symmetry_analyzer = args.no_symmetry_analyzer
         
         
 
@@ -2382,7 +2383,10 @@ class Optimize:
         self.state.final_bias_energy = B_e
 
         if not exit_flag:
-            self.symmetry = analyze_symmetry(self.element_list, self.state.final_geometry)
+            if self.config.no_symmetry_analyzer:
+                self.symmetry = "C1"
+            else:
+                self.symmetry = analyze_symmetry(self.element_list, self.state.final_geometry)
             self.state.symmetry = self.symmetry
             with open(self.BPA_FOLDER_DIRECTORY + "symmetry.txt", "w") as f:
                 f.write(f"Symmetry of final structure: {self.symmetry}")

{multioptpy-1.21.0 → multioptpy-1.21.1}/pyproject.toml

@@ -11,7 +11,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "MultiOptPy"
-version = "1.21.0"
+version = "1.21.1"
 description = "Multifunctional geometry optimization tools for quantum chemical calculations."
 readme = "README.md"
 requires-python = ">=3.12"