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mushroomfire · Nov 21, 2023 · 61cb12c · 61cb12c
1 parent d52ceea
commit 61cb12c
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/mdapy/__init__.py b/mdapy/__init__.py
@@ -22,7 +22,7 @@
 from .mean_squared_displacement import MeanSquaredDisplacement
 from .neighbor import Neighbor
 from .pair_distribution import PairDistribution
-from .plotset import pltset, cm2inch, set_figure
+from .plotset import pltset, pltset_old, cm2inch, set_figure
 from .polyhedral_template_matching import PolyhedralTemplateMatching
 from .potential import EAM
 from .spatial_binning import SpatialBinning

diff --git a/mdapy/system.py b/mdapy/system.py
@@ -1833,14 +1833,14 @@ def cal_lindemann_parameter(self, only_global=False):
 
 if __name__ == "__main__":
     ti.init()
-    system = System("example/solidliquid.dump")
-    # system.cal_atomic_temperature(elemental_list=['Mo'])
+    system = System('example/solidliquid.dump')
+    #system.cal_atomic_temperature(elemental_list=['Mo'])
     system.cal_atomic_temperature(amass=[95.94])
     # system.write_xyz()
     # system = System(r"C:\Users\Administrator\Desktop\htpb\H2O-64.xyz")
     print(system)
-    print(system.data["atomic_temp"].mean())
-
+    print(system.data['atomic_temp'].mean())
+    
     # species = system.cal_species_number(
     #     element_list=["H", "C", "N", "O", "F", "Al", "Cl"],
     #     search_species=["H2O", "Cl", "N2", "CO2", "HCl"],