Merge pull request #53 from spglib/refactor-stub

Separate stub files

.github/release.yaml

@@ -0,0 +1,22 @@
+changelog:
+  categories:
+    - title: 🛠 Breaking Changes
+      labels:
+        - Semver-Major
+        - breaking-changes
+    - title: 🎉 New Features
+      labels:
+        - Semver-Minor
+        - enhancement
+    - title: ⚠️ Deprecation
+      labels:
+        - deprecation
+    - title: 🐞 Bug fixes
+      labels:
+        - bug
+    - title: 📔 Documentation
+      labels:
+        - documentation
+    - title: Other changes
+      labels:
+        - '*'

.gitignore

@@ -359,6 +359,7 @@ lcov.info
 !**/assets/*.json
 .env
 *.png
+*.cif
 
 docs/note/
 

moyopy/python/moyopy/_base.pyi

@@ -0,0 +1,25 @@
+class Cell:
+    def __init__(
+        self,
+        basis: list[list[float]],
+        positions: list[list[float]],
+        numbers: list[int],
+    ): ...
+    @property
+    def basis(self) -> list[list[float]]: ...
+    @property
+    def positions(self) -> list[list[float]]: ...
+    @property
+    def numbers(self) -> list[int]: ...
+    def serialize_json(self) -> str: ...
+    @classmethod
+    def deserialize_json(cls, json_str: str) -> Cell: ...
+
+class Operations:
+    @property
+    def rotations(self) -> list[list[list[float]]]: ...
+    @property
+    def translations(self) -> list[list[float]]: ...
+    @property
+    def num_operations(self) -> int: ...
+    def __len__(self) -> int: ...

moyopy/python/moyopy/_data.pyi

@@ -0,0 +1,46 @@
+from moyopy._base import Operations
+
+class Setting:
+    """Preference for the setting of the space group."""
+    @classmethod
+    def spglib(cls) -> Setting:
+        """The setting of the smallest Hall number."""
+    @classmethod
+    def standard(cls) -> Setting:
+        """Unique axis b, cell choice 1 for monoclinic, hexagonal axes for rhombohedral,
+        and origin choice 2 for centrosymmetric space groups."""
+    @classmethod
+    def hall_number(cls, hall_number: int) -> Setting:
+        """Specific Hall number from 1 to 530."""
+
+class Centering: ...
+
+class HallSymbolEntry:
+    """An entry containing space-group information for a specified hall_number."""
+    def __init__(self, hall_number: int): ...
+    @property
+    def hall_number(self) -> int:
+        """Number for Hall symbols (1 - 530)."""
+    @property
+    def number(self) -> int:
+        """ITA number for space group types (1 - 230)."""
+    @property
+    def arithmetic_number(self) -> int:
+        """Number for arithmetic crystal classes (1 - 73)."""
+    @property
+    def setting(self) -> Setting:
+        """Setting."""
+    @property
+    def hall_symbol(self) -> str:
+        """Hall symbol."""
+    @property
+    def hm_short(self) -> str:
+        """Hermann-Mauguin symbol in short notation."""
+    @property
+    def hm_full(self) -> str:
+        """Hermann-Mauguin symbol in full notation."""
+    @property
+    def centering(self) -> Centering:
+        """Centering."""
+
+def operations_from_number(number: int, setting: Setting) -> Operations: ...

moyopy/python/moyopy/_moyopy.pyi

@@ -1,90 +1,8 @@
-from __future__ import annotations
+from moyopy._base import Cell, Operations  # noqa: F401
+from moyopy._data import Centering, HallSymbolEntry, Setting, operations_from_number  # noqa: F401
 
 __version__: str
 
-###############################################################################
-# base
-###############################################################################
-
-class Cell:
-    def __init__(
-        self,
-        basis: list[list[float]],
-        positions: list[list[float]],
-        numbers: list[int],
-    ): ...
-    @property
-    def basis(self) -> list[list[float]]: ...
-    @property
-    def positions(self) -> list[list[float]]: ...
-    @property
-    def numbers(self) -> list[int]: ...
-    def serialize_json(self) -> str: ...
-    @classmethod
-    def deserialize_json(cls, json_str: str) -> Cell: ...
-
-class Operations:
-    @property
-    def rotations(self) -> list[list[list[float]]]: ...
-    @property
-    def translations(self) -> list[list[float]]: ...
-    @property
-    def num_operations(self) -> int: ...
-    def __len__(self) -> int: ...
-
-###############################################################################
-# data
-###############################################################################
-
-class Setting:
-    """Preference for the setting of the space group."""
-    @classmethod
-    def spglib(cls) -> Setting:
-        """The setting of the smallest Hall number."""
-    @classmethod
-    def standard(cls) -> Setting:
-        """Unique axis b, cell choice 1 for monoclinic, hexagonal axes for rhombohedral,
-        and origin choice 2 for centrosymmetric space groups."""
-    @classmethod
-    def hall_number(cls, hall_number: int) -> Setting:
-        """Specific Hall number from 1 to 530."""
-
-def operations_from_number(number: int, setting: Setting) -> Operations: ...
-
-class Centering: ...
-
-class HallSymbolEntry:
-    """An entry containing space-group information for a specified hall_number."""
-    def __init__(self, hall_number: int): ...
-    @property
-    def hall_number(self) -> int:
-        """Number for Hall symbols (1 - 530)."""
-    @property
-    def number(self) -> int:
-        """ITA number for space group types (1 - 230)."""
-    @property
-    def arithmetic_number(self) -> int:
-        """Number for arithmetic crystal classes (1 - 73)."""
-    @property
-    def setting(self) -> Setting:
-        """Setting."""
-    @property
-    def hall_symbol(self) -> str:
-        """Hall symbol."""
-    @property
-    def hm_short(self) -> str:
-        """Hermann-Mauguin symbol in short notation."""
-    @property
-    def hm_full(self) -> str:
-        """Hermann-Mauguin symbol in full notation."""
-    @property
-    def centering(self) -> Centering:
-        """Centering."""
-
-###############################################################################
-# lib
-###############################################################################
-
 class MoyoDataset:
     """A dataset containing symmetry information of the input crystal structure."""
     def __init__(
@@ -173,3 +91,17 @@ class MoyoDataset:
     @property
     def angle_tolerance(self) -> float | None:
         """Actually used `angle_tolerance` in iterative symmetry search."""
+
+__all__ = [
+    # base
+    "Cell",
+    "Operations",
+    # data
+    "Setting",
+    "Centering",
+    "HallSymbolEntry",
+    "operations_from_number",
+    # lib
+    "__version__",
+    "MoyoDataset",
+]