From 70414bba092413f44b3ce3479341f99d12ac1879 Mon Sep 17 00:00:00 2001
From: Tyler Mathis <35553152+tsmathis@users.noreply.github.com>
Date: Tue, 20 Aug 2024 14:37:40 -0700
Subject: [PATCH] move robocrys class + obj init's to convenience util func

---
 emmet-core/emmet/core/robocrys.py | 30 ++++++++++++++++--------------
 emmet-core/emmet/core/utils.py    | 20 ++++++++++++++++++--
 2 files changed, 34 insertions(+), 16 deletions(-)

diff --git a/emmet-core/emmet/core/robocrys.py b/emmet-core/emmet/core/robocrys.py
index 05da9f35ee..81085f29b2 100644
--- a/emmet-core/emmet/core/robocrys.py
+++ b/emmet-core/emmet/core/robocrys.py
@@ -1,10 +1,12 @@
-from typing import Union, Optional
+from typing import Optional, Union
 
 from pydantic import BaseModel, Field
 from pymatgen.core.structure import Structure
+from robocrys.condense.mineral import MineralMatcher
 
 from emmet.core.material_property import PropertyDoc
 from emmet.core.mpid import MPID
+from emmet.core.utils import generate_robocrys_condensed_struct_and_description
 
 
 class MineralData(BaseModel):
@@ -73,25 +75,25 @@ class RobocrystallogapherDoc(PropertyDoc):
     )
 
     @classmethod
-    def from_structure(cls, structure: Structure, material_id: MPID, **kwargs):  # type: ignore[override]
-        try:
-            from robocrys import StructureCondenser, StructureDescriber
-            from robocrys import __version__ as __robocrys_version__
-        except ImportError:
-            raise ImportError(
-                "robocrys needs to be installed to generate RobocrystallographerDoc"
+    def from_structure(
+        cls,
+        structure: Structure,
+        material_id: MPID,
+        robocrys_version: str,
+        mineral_matcher: MineralMatcher | None = None,
+        **kwargs
+    ):
+        condensed_structure, description = (
+            generate_robocrys_condensed_struct_and_description(
+                structure=structure, mineral_matcher=mineral_matcher
             )
-
-        condensed_structure = StructureCondenser().condense_structure(structure)
-        description = StructureDescriber(
-            describe_symmetry_labels=False, fmt="unicode", return_parts=False
-        ).describe(condensed_structure=condensed_structure)
+        )
 
         return super().from_structure(
             meta_structure=structure,
             material_id=material_id,
             condensed_structure=condensed_structure,
             description=description,
-            robocrys_version=__robocrys_version__,
+            robocrys_version=robocrys_version,
             **kwargs
         )
diff --git a/emmet-core/emmet/core/utils.py b/emmet-core/emmet/core/utils.py
index 798876e052..e92f8024d4 100644
--- a/emmet-core/emmet/core/utils.py
+++ b/emmet-core/emmet/core/utils.py
@@ -5,8 +5,6 @@
 from typing import Any, Dict, Iterator, List, Optional, Union
 
 import numpy as np
-from emmet.core.mpid import MPculeID
-from emmet.core.settings import EmmetSettings
 from monty.json import MSONable
 from pydantic import BaseModel
 from pymatgen.analysis.elasticity.strain import Deformation
@@ -23,6 +21,11 @@
     DeformStructureTransformation,
 )
 from pymatgen.util.graph_hashing import weisfeiler_lehman_graph_hash
+from robocrys import StructureCondenser, StructureDescriber
+from robocrys.condense.mineral import MineralMatcher
+
+from emmet.core.mpid import MPculeID
+from emmet.core.settings import EmmetSettings
 
 try:
     import bson
@@ -105,6 +108,19 @@ def undeform_structure(structure: Structure, transformations: Dict) -> Structure
     return structure
 
 
+def generate_robocrys_condensed_struct_and_description(
+    structure: Structure, mineral_matcher: MineralMatcher | None = None
+) -> tuple[dict[Any], str]:
+    condenser = StructureCondenser(mineral_matcher=mineral_matcher)
+    describer = StructureDescriber(
+        describe_symmetry_labels=False, fmt="unicode", return_parts=False
+    )
+    condensed_structure = condenser.condense_structure(structure)
+    description = describer.describe(condensed_structure)
+
+    return condensed_structure, description
+
+
 def group_molecules(molecules: List[Molecule]):
     """
     Groups molecules according to composition, charge, and equality