pymdkit 1.2.2__tar.gz → 1.2.3__tar.gz

{pymdkit-1.2.2/src/pymdkit.egg-info → pymdkit-1.2.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pymdkit
-Version: 1.2.2
+Version: 1.2.3
 Summary: A unified command-line toolkit for atomistic / MD structure workflows.
 Author-email: Yueda Wang <ydwang0608@ustc.edu.cn>
 License-Expression: GPL-3.0-or-later

{pymdkit-1.2.2 → pymdkit-1.2.3}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "pymdkit"
-version = "1.2.2"
+version = "1.2.3"
 description = "A unified command-line toolkit for atomistic / MD structure workflows."
 readme = "README.md"
 requires-python = ">=3.9"

{pymdkit-1.2.2 → pymdkit-1.2.3}/src/pymdkit/__init__.py

@@ -1,3 +1,3 @@
 """pymdkit -- a unified CLI for atomistic / MD structure workflows."""
 
-__version__ = "1.2.2"
+__version__ = "1.2.3"

{pymdkit-1.2.2 → pymdkit-1.2.3}/src/pymdkit/commands/stable_entry.py

@@ -4,6 +4,7 @@ from __future__ import annotations
 
 import argparse
 import re
+from itertools import combinations
 from dataclasses import dataclass
 from pathlib import Path
 
@@ -50,18 +51,31 @@ def add_arguments(parser: argparse.ArgumentParser) -> None:
                         help="Materials Project API key.")
 
 
+def subsystem_labels(elements):
+    """Return all subsystem labels needed to build the full chemsys hull."""
+    labels = []
+    for size in range(1, len(elements) + 1):
+        for subset in combinations(elements, size):
+            labels.append("-".join(subset))
+    return labels
+
+
 def fetch_stable_structures(elements, api_key=None):
     from mp_api.client import MPRester
 
-    chemsys = "-".join(elements)
     fields = ["material_id", "formula_pretty", "structure"]
+    by_mpid = {}
     with MPRester(api_key) as mpr:
-        docs = mpr.materials.summary.search(
-            chemsys=chemsys,
-            is_stable=True,
-            fields=fields,
-        )
-    return [normalize_doc(doc) for doc in docs]
+        for chemsys in subsystem_labels(elements):
+            docs = mpr.materials.summary.search(
+                chemsys=chemsys,
+                is_stable=True,
+                fields=fields,
+            )
+            for doc in docs:
+                entry = normalize_doc(doc)
+                by_mpid[entry.material_id] = entry
+    return list(by_mpid.values())
 
 
 def run(args) -> int:
@@ -77,7 +91,7 @@ def run(args) -> int:
     except ModuleNotFoundError as exc:
         if exc.name == "mp_api":
             raise SystemExit(
-                "Error: stable-entry requires mp-api. Reinstall pymdkit 1.2.2+ "
+                "Error: stable-entry requires mp-api. Reinstall pymdkit 1.2.3+ "
                 "or run `pip install mp-api`."
             ) from exc
         raise

{pymdkit-1.2.2 → pymdkit-1.2.3/src/pymdkit.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pymdkit
-Version: 1.2.2
+Version: 1.2.3
 Summary: A unified command-line toolkit for atomistic / MD structure workflows.
 Author-email: Yueda Wang <ydwang0608@ustc.edu.cn>
 License-Expression: GPL-3.0-or-later