rsspolymlp 0.4.0__tar.gz → 0.4.2__tar.gz

{rsspolymlp-0.4.0 → rsspolymlp-0.4.2}/LICENSE

@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2025 Hayato Wakai
+Copyright (c) 2026 Hayato Wakai
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal

{rsspolymlp-0.4.0/src/rsspolymlp.egg-info → rsspolymlp-0.4.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rsspolymlp
-Version: 0.4.0
+Version: 0.4.2
 Summary: A framework for random structure search using polynomial MLPs
 Author-email: Hayato Wakai <wakai@cms.mtl.kyoto-u.ac.jp>
 Maintainer-email: Hayato Wakai <wakai@cms.mtl.kyoto-u.ac.jp>
@@ -29,29 +29,27 @@ Requires-Dist: matplotlib; extra == "tools"
 Requires-Dist: seaborn; extra == "tools"
 Dynamic: license-file
 
-# A framework for random structure search (RSS) using polynomial MLPs
+# Framework for random structure search using polynomial machine learning potentials
 
-## Citation of rsspolymlp
+## How to use rsspolymlp
 
-If you use `rsspolymlp` in your study, please cite the following articles.
+ - [Workflow of RSS with polynomial MLPs](docs/rsspolymlp.md)
+   - Initial structure generation
+   - Global RSS with polynomial MLPs
+   - Unique structure identification and RSS result summarization
+   - Phase stability analysis
+ - [Development kit for polynomial MLPs](docs/rsspolymlp_dev.md)
+   - MLP dataset generation
+   - DFT dataset division
+   - Polynomial MLP development
+   - Pareto-optimal MLP selection
+ - Python API
+   - [RSS workflow](docs/api_rsspolymlp.md)
+   - [VASP calculation utilities](src/rsspolymlp/utils/vasp_util/readme.md)
+     - Single-point calculation
+     - Local geometry optimization
+   - [Matplotlib utilities](src/rsspolymlp/utils/matplot_util/readme.md)
 
-“Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials”, [Phys. Rev. Materials 10, 093801 (2026)](https://doi.org/10.1103/k9sg-v7hl)
-```
-@article{Phys.Rev.Mater.10.093801,
-  title = {Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials},
-  author = {Wakai, Hayato and Ishiwata, Shintaro and Seko, Atsuto},
-  journal = {Phys. Rev. Mater.},
-  volume = {10},
-  issue = {9},
-  pages = {093801},
-  numpages = {28},
-  year = {2026},
-  month = {Sep},
-  publisher = {American Physical Society},
-  doi = {10.1103/k9sg-v7hl},
-  url = {https://link.aps.org/doi/10.1103/k9sg-v7hl}
-}
-```
 
 ## Installation
 
@@ -65,8 +63,8 @@ If you use `rsspolymlp` in your study, please cite the following articles.
 - symfc
 
 [Optional]
-- matplotlib (if plotting RSS results)
-- seaborn (if plotting RSS results)
+- matplotlib, seaborn
+- pymatgen
 
 ### How to install
 - Install from conda-forge
@@ -89,22 +87,25 @@ conda install -c conda-forge scikit-learn joblib pypolymlp spglib symfc
 pip install rsspolymlp
 ```
 
-## How to use rsspolymlp
 
- - [Workflow of RSS with polynomial MLPs](docs/rsspolymlp.md)
-   - Initial structure generation
-   - Global RSS with polynomial MLPs
-   - Unique structure identification and RSS result summarization
-   - Ghost minimum structure elimination
-   - Phase stability analysis
- - [Development kit for polynomial MLPs](docs/rsspolymlp_dev.md)
-   - MLP dataset generation
-   - DFT dataset division
-   - Polynomial MLP development
-   - Pareto-optimal MLP selection
- - Python API
-   - [RSS workflow](docs/api_rsspolymlp.md)
-   - [VASP calculation utilities](src/rsspolymlp/utils/vasp_util/readme.md)
-     - Single-point calculation
-     - Local geometry optimization
-   - [Matplotlib utilities](src/rsspolymlp/utils/matplot_util/readme.md)
+## Citation of rsspolymlp
+
+If you use `rsspolymlp` in your study, please cite the following articles.
+
+“Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials”, [Phys. Rev. Materials 10, 093801 (2026)](https://doi.org/10.1103/k9sg-v7hl)
+```
+@article{Phys.Rev.Mater.10.093801,
+  title = {Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials},
+  author = {Wakai, Hayato and Ishiwata, Shintaro and Seko, Atsuto},
+  journal = {Phys. Rev. Mater.},
+  volume = {10},
+  issue = {9},
+  pages = {093801},
+  numpages = {28},
+  year = {2026},
+  month = {Sep},
+  publisher = {American Physical Society},
+  doi = {10.1103/k9sg-v7hl},
+  url = {https://link.aps.org/doi/10.1103/k9sg-v7hl}
+}
+```

{rsspolymlp-0.4.0 → rsspolymlp-0.4.2}/README.md

@@ -1,26 +1,24 @@
-# A framework for random structure search (RSS) using polynomial MLPs
+# Framework for random structure search using polynomial machine learning potentials
 
-## Citation of rsspolymlp
+## How to use rsspolymlp
 
-If you use `rsspolymlp` in your study, please cite the following articles.
+ - [Workflow of RSS with polynomial MLPs](docs/rsspolymlp.md)
+   - Initial structure generation
+   - Global RSS with polynomial MLPs
+   - Unique structure identification and RSS result summarization
+   - Phase stability analysis
+ - [Development kit for polynomial MLPs](docs/rsspolymlp_dev.md)
+   - MLP dataset generation
+   - DFT dataset division
+   - Polynomial MLP development
+   - Pareto-optimal MLP selection
+ - Python API
+   - [RSS workflow](docs/api_rsspolymlp.md)
+   - [VASP calculation utilities](src/rsspolymlp/utils/vasp_util/readme.md)
+     - Single-point calculation
+     - Local geometry optimization
+   - [Matplotlib utilities](src/rsspolymlp/utils/matplot_util/readme.md)
 
-“Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials”, [Phys. Rev. Materials 10, 093801 (2026)](https://doi.org/10.1103/k9sg-v7hl)
-```
-@article{Phys.Rev.Mater.10.093801,
-  title = {Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials},
-  author = {Wakai, Hayato and Ishiwata, Shintaro and Seko, Atsuto},
-  journal = {Phys. Rev. Mater.},
-  volume = {10},
-  issue = {9},
-  pages = {093801},
-  numpages = {28},
-  year = {2026},
-  month = {Sep},
-  publisher = {American Physical Society},
-  doi = {10.1103/k9sg-v7hl},
-  url = {https://link.aps.org/doi/10.1103/k9sg-v7hl}
-}
-```
 
 ## Installation
 
@@ -34,8 +32,8 @@ If you use `rsspolymlp` in your study, please cite the following articles.
 - symfc
 
 [Optional]
-- matplotlib (if plotting RSS results)
-- seaborn (if plotting RSS results)
+- matplotlib, seaborn
+- pymatgen
 
 ### How to install
 - Install from conda-forge
@@ -58,22 +56,25 @@ conda install -c conda-forge scikit-learn joblib pypolymlp spglib symfc
 pip install rsspolymlp
 ```
 
-## How to use rsspolymlp
 
- - [Workflow of RSS with polynomial MLPs](docs/rsspolymlp.md)
-   - Initial structure generation
-   - Global RSS with polynomial MLPs
-   - Unique structure identification and RSS result summarization
-   - Ghost minimum structure elimination
-   - Phase stability analysis
- - [Development kit for polynomial MLPs](docs/rsspolymlp_dev.md)
-   - MLP dataset generation
-   - DFT dataset division
-   - Polynomial MLP development
-   - Pareto-optimal MLP selection
- - Python API
-   - [RSS workflow](docs/api_rsspolymlp.md)
-   - [VASP calculation utilities](src/rsspolymlp/utils/vasp_util/readme.md)
-     - Single-point calculation
-     - Local geometry optimization
-   - [Matplotlib utilities](src/rsspolymlp/utils/matplot_util/readme.md)
+## Citation of rsspolymlp
+
+If you use `rsspolymlp` in your study, please cite the following articles.
+
+“Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials”, [Phys. Rev. Materials 10, 093801 (2026)](https://doi.org/10.1103/k9sg-v7hl)
+```
+@article{Phys.Rev.Mater.10.093801,
+  title = {Systematic global structure search of bismuth-based binary systems under pressure using machine learning potentials},
+  author = {Wakai, Hayato and Ishiwata, Shintaro and Seko, Atsuto},
+  journal = {Phys. Rev. Mater.},
+  volume = {10},
+  issue = {9},
+  pages = {093801},
+  numpages = {28},
+  year = {2026},
+  month = {Sep},
+  publisher = {American Physical Society},
+  doi = {10.1103/k9sg-v7hl},
+  url = {https://link.aps.org/doi/10.1103/k9sg-v7hl}
+}
+```

{rsspolymlp-0.4.0 → rsspolymlp-0.4.2}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "rsspolymlp"
-version = "0.4.0"
+version = "0.4.2"
 description = "A framework for random structure search using polynomial MLPs"
 license = "MIT"
 authors = [

{rsspolymlp-0.4.0 → rsspolymlp-0.4.2}/src/rsspolymlp/analysis/ghost_minima.py

@@ -117,7 +117,7 @@ def get_ghost_minima_dists(dir_path):
 
 def ghost_minima_candidates(result_paths):
     # Prepare output directory: remove existing files if already exists
-    out_dir = "ghost_minima/ghost_minima_candidates"
+    out_dir = "ghost_minima/ghost_minima_cands"
     os.makedirs(out_dir, exist_ok=True)
     for filename in os.listdir(out_dir):
         if "POSCAR" in filename:
@@ -135,14 +135,14 @@ def ghost_minima_candidates(result_paths):
         logname = os.path.basename(res_path).split(".json")[0]
         for res in rss_results:
             if res.get("is_ghost_minima"):
-                dest = f"ghost_minima/ghost_minima_candidates/POSCAR_{logname}_No{res['struct_no']}"
+                dest = f"ghost_minima/ghost_minima_cands/POSCAR_{logname}_No{res['struct_tag']}"
                 shutil.copy(res["struct_path"], dest)
                 _res = res
                 _res.pop("structure", None)
-                _res["ghost_minima_poscar"] = f"POSCAR_{logname}_No{res['struct_no']}"
+                _res["ghost_minima_poscar"] = f"POSCAR_{logname}_No{res['struct_tag']}"
                 ghost_minima_all.append(_res)
 
-    with open("ghost_minima/ghost_minima_candidates.dat", "w") as f:
+    with open("ghost_minima/ghost_minima_cands.dat", "w") as f:
         for res in ghost_minima_all:
             print(res, file=f)
     print(f"Detected {len(ghost_minima_all)} potential ghost_minima")
@@ -151,7 +151,7 @@ def ghost_minima_candidates(result_paths):
 def detect_actual_ghost_minima(dft_path):
     # Load ghost_minima candidates
     ghost_minima_all = []
-    with open("ghost_minima/ghost_minima_candidates.dat") as f:
+    with open("ghost_minima/ghost_minima_cands.dat") as f:
         for line in f:
             ghost_minima_all.append(ast.literal_eval(line.strip()))
 

{rsspolymlp-0.4.0 → rsspolymlp-0.4.2}/src/rsspolymlp/analysis/phase_analysis.py

@@ -293,7 +293,7 @@ class ConvexHullAnalyzer:
                     [r["is_ghost_minima"] for r in rss_results]
                 ),
                 "struct_tag": np.array(
-                    [f"POSCAR_{logname}_No{r['struct_no']}" for r in rss_results]
+                    [f"POSCAR_{logname}_No{r['struct_tag']}" for r in rss_results]
                 ),
             }