General: Introduced NDArray option in xrdpattern; Renamed PowderPrope…

…rties -> Powder

tests/t_powder/examples.py

@@ -1,5 +1,5 @@
 import os
-from xrdpattern.core import Labels, CrystalStructure, CrystalBase, Artifacts, PowderProperties
+from xrdpattern.core import Labels, CrystalStructure, CrystalBase, Artifacts, Powder
 
 cif_fpath = os.path.join(os.path.dirname(__file__), "test.cif")
 cif_fpath2 = os.path.join(os.path.dirname(__file__), 'test2.cif')
@@ -9,7 +9,7 @@
 class Examples:
     @staticmethod
     def get_sample():
-        sample = PowderProperties(crystal_structure=Examples.get_crystal(mute=True), crystallite_size=500)
+        sample = Powder(crystal_structure=Examples.get_crystal(mute=True), crystallite_size=500)
         artifact = Examples.get_artifacts()
         powder_sample = Labels(powder=sample, artifacts=artifact, is_simulated=True)
         return powder_sample

tests/t_powder/t_labels.py

@@ -1,7 +1,7 @@
 import tempfile
 
 from holytools.devtools import Unittest
-from xrdpattern.core import Labels, PowderProperties, CrystalStructure, AtomicSite, LabelTensor, Lengths, Angles, \
+from xrdpattern.core import Labels, Powder, CrystalStructure, AtomicSite, LabelTensor, Lengths, Angles, \
     CrystalBase, Artifacts
 
 
@@ -72,7 +72,7 @@ def make_example_label() -> Labels:
         crystal_structure = CrystalStructure(lengths=primitives, angles=angles, base=base)
         crystal_structure.space_group = 120
 
-        powder = PowderProperties(crystal_structure=crystal_structure, crystallite_size=10.0)
+        powder = Powder(crystal_structure=crystal_structure, crystallite_size=10.0)
         artifacts = Artifacts(primary_wavelength=1.54, secondary_wavelength=1.54, secondary_to_primary=0.5)
         return Labels(powder, artifacts, is_simulated=True)
 

xrdpattern/core/labels.py

@@ -25,7 +25,7 @@ def get_size(self) -> int:
 
 @dataclass
 class Labels:
-    powder : PowderProperties
+    powder : Powder
     artifacts : Artifacts
     is_simulated : bool
 
@@ -90,7 +90,7 @@ def make_empty(cls) -> Labels:
 
         structure = CrystalStructure(lengths=lengths, angles=angles, base=base)
         # print(f'Empty crystal structure spacegroups = {structure.space_group}')
-        sample = PowderProperties(crystallite_size=torch.nan, crystal_structure=structure)
+        sample = Powder(crystallite_size=torch.nan, crystal_structure=structure)
         artifacts = Artifacts(primary_wavelength=torch.nan,
                               secondary_wavelength=torch.nan,
                               secondary_to_primary=torch.nan,
@@ -156,7 +156,7 @@ def as_list(self) -> list[float]:
 
 
 @dataclass
-class PowderProperties:
+class Powder:
     crystal_structure: CrystalStructure
     crystallite_size: float = 500
     temp_in_celcius : int = 20

xrdpattern/core/pattern_data.py

@@ -8,14 +8,14 @@
 
 from holytools.abstract import Picklable
 from xrdpattern.core.labels import Labels
-
+from numpy.typing import NDArray
 
 # -------------------------------------------
 
 @dataclass
 class PatternData(Picklable):
-    two_theta_values : list[float]
-    intensities : list[float]
+    two_theta_values : list[float] | NDArray
+    intensities : list[float] | NDArray
     label : Labels
     name : Optional[str] = None
 

xrdpattern/core/structure/crystal.py

@@ -8,6 +8,7 @@
 import numpy as np
 from pymatgen.symmetry.groups import SpaceGroup
 from pymatgen.core import Structure, Lattice
+from pymatgen.symmetry.groups import CrystalSystem
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
 from .lattice_params import Angles, Lengths
@@ -25,7 +26,7 @@ class CrystalStructure:
     atomic_volume: Optional[float] = None
     num_atoms : Optional[int] = None
     wyckoff_symbols : Optional[list[str]] = None
-    crystal_system : Optional[str] = None
+    crystal_system : Optional[CrystalSystem] = None
 
     def calculate_properties(self):
         pymatgen_structure = self.to_pymatgen()