Merge branch 'main' into ddpm

.pre-commit-config.yaml

@@ -2,7 +2,7 @@ exclude: '^docs/conf.py'
 
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.2.0
+  rev: v4.3.0
   hooks:
   - id: trailing-whitespace
   - id: check-added-large-files

src/xtal2png/core.py

@@ -17,6 +17,7 @@
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.io.cif import CifWriter
+from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
 from xtal2png import __version__
 from xtal2png.utils.data import dummy_structures, rgb_scaler, rgb_unscaler
@@ -104,6 +105,14 @@ class XtalConverter:
     save_dir : Union[str, 'PathLike[str]']
         Directory to save PNG files via ``func:xtal2png``,
         by default path.join("data", "interim")
+    symprec : float, optional
+        The symmetry precision to use when decoding `pymatgen` structures via
+        ``func:pymatgen.symmetry.analyzer.SpaceGroupAnalyzer.get_refined_structure``. By
+        default 0.1.
+    angle_tolerance : Union[float, int], optional
+        The angle tolerance (degrees) to use when decoding `pymatgen` structures via
+        ``func:pymatgen.symmetry.analyzer.SpaceGroupAnalyzer.get_refined_structure``. By
+        default 5.0.
 
     Examples
     --------
@@ -125,6 +134,8 @@ def __init__(
         distance_range: Tuple[float, float] = (0.0, 18.0),
         max_sites: int = 52,
         save_dir: Union[str, "PathLike[str]"] = path.join("data", "preprocessed"),
+        symprec: float = 0.1,
+        angle_tolerance: float = 5.0,
     ):
         """Instantiate an XtalConverter object with desired ranges and ``max_sites``."""
         self.atom_range = atom_range
@@ -138,6 +149,8 @@ def __init__(
         self.distance_range = distance_range
         self.max_sites = max_sites
         self.save_dir = save_dir
+        self.symprec = symprec
+        self.angle_tolerance = angle_tolerance
 
         Path(save_dir).mkdir(exist_ok=True, parents=True)
 
@@ -283,7 +296,9 @@ def png2xtal(
         if save:
             for s in S:
                 fpath = path.join(self.save_dir, construct_save_name(s) + ".cif")
-                CifWriter(s).write_file(fpath)
+                CifWriter(
+                    s, symprec=self.symprec, angle_tolerance=self.angle_tolerance
+                ).write_file(fpath)
 
         return S
 
@@ -625,6 +640,10 @@ def arrays_to_structures(self, data: np.ndarray):
                 a=a, b=b, c=c, alpha=alpha, beta=beta, gamma=gamma
             )
             structure = Structure(lattice, at, fr)
+            spa = SpacegroupAnalyzer(
+                structure, symprec=self.symprec, angle_tolerance=self.angle_tolerance
+            )
+            structure = spa.get_refined_structure()
             S.append(structure)
 
         return S

tests/xtal2png_test.py

@@ -2,8 +2,11 @@
 # (test), and back to crystal Structure (test)
 
 
+from warnings import warn
+
 import plotly.express as px
 from numpy.testing import assert_allclose, assert_equal
+from pymatgen.analysis.structure_matcher import ElementComparator, StructureMatcher
 
 from xtal2png.core import XtalConverter
 from xtal2png.utils.data import (
@@ -20,7 +23,24 @@
 
 
 def assert_structures_approximate_match(example_structures, structures):
-    for s, structure in zip(example_structures, structures):
+    for i, (s, structure) in enumerate(zip(example_structures, structures)):
+        # d = np.linalg.norm(s._lattice.abc)
+        # sm = StructureMatcher(
+        #     ltol=rgb_loose_tol * d,
+        #     stol=rgb_loose_tol * d,
+        #     angle_tol=rgb_loose_tol * 180,
+        #     comparator=ElementComparator(),
+        # )
+        sm = StructureMatcher(comparator=ElementComparator())
+        is_match = sm.fit(s, structure)
+        if not is_match:
+            warn(
+                f"{i}-th original and decoded structures do not match according to StructureMatcher(comparator=ElementComparator()).fit(s, structure).\n\nOriginal (s): {s}\n\nDecoded (structure): {structure}"  # noqa: E501
+            )
+
+        sm = StructureMatcher(primitive_cell=False, comparator=ElementComparator())
+        s2 = sm.get_s2_like_s1(s, structure)
+
         a_check = s._lattice.a
         b_check = s._lattice.b
         c_check = s._lattice.c
@@ -29,12 +49,12 @@ def assert_structures_approximate_match(example_structures, structures):
         frac_coords_check = s.frac_coords
         space_group_check = s.get_space_group_info()[1]
 
-        latt_a = structure._lattice.a
-        latt_b = structure._lattice.b
-        latt_c = structure._lattice.c
-        angles = structure._lattice.angles
-        atomic_numbers = structure.atomic_numbers
-        frac_coords = structure.frac_coords
+        latt_a = s2._lattice.a
+        latt_b = s2._lattice.b
+        latt_c = s2._lattice.c
+        angles = s2._lattice.angles
+        atomic_numbers = s2.atomic_numbers
+        frac_coords = s2.frac_coords
         space_group = s.get_space_group_info()[1]
 
         assert_allclose(