Merge 819fff0 into ce2fb4e

materialsproject · May 3, 2021 · c5b2a0a · c5b2a0a
2 parents ce2fb4e + 819fff0
commit c5b2a0a
Showing 1 changed file with 31 additions and 7 deletions.
diff --git a/pymatgen/io/lammps/data.py b/pymatgen/io/lammps/data.py
@@ -344,7 +344,7 @@ def structure(self):
             site_properties=site_properties,
         )
 
-    def get_string(self, distance=6, velocity=8, charge=4):
+    def get_string(self, distance=6, velocity=8, charge=4, hybrid=True):
         """
         Returns the string representation of LammpsData, essentially
         the string to be written to a file. Support hybrid style
@@ -358,6 +358,11 @@ def get_string(self, distance=6, velocity=8, charge=4):
                 velocities. Default to 8.
             charge (int): No. of significant figures to output for
                 charges. Default to 3.
+            hybrid (bool): Whether to write hybrid coeffs types.
+                Default to True. If the data object has no hybrid
+                coeffs types and has large coeffs section, one may
+                use False to speedup the process. Otherwise the
+                default is recommanded.
 
         Returns:
             String representation
@@ -441,12 +446,16 @@ def map_charges(q):
         parts = []
         for k, v in body_dict.items():
             index = k != "PairIJ Coeffs"
-            if k in [
-                "Bond Coeffs",
-                "Angle Coeffs",
-                "Dihedral Coeffs",
-                "Improper Coeffs",
-            ]:
+            if (
+                k
+                in [
+                    "Bond Coeffs",
+                    "Angle Coeffs",
+                    "Dihedral Coeffs",
+                    "Improper Coeffs",
+                ]
+                and hybrid
+            ):
                 listofdf = np.array_split(v, len(v.index))
                 df_string = ""
                 for i, df in enumerate(listofdf):
@@ -1444,6 +1453,21 @@ def get_string(self, distance=6, velocity=8, charge=4):
         lines.insert(1, info)
         return "\n".join(lines)
 
+    def as_lammpsdata(self):
+        """
+        Convert a CombinedData object to a LammpsData object.
+
+        """
+        items = dict()
+        items["box"] = self.box
+        items["masses"] = self.masses
+        items["atoms"] = self.atoms
+        items["atom_style"] = self.atom_style
+        items["velocities"] = self.velocities
+        items["force_field"] = self.force_field
+        items["topology"] = self.topology
+        return LammpsData(**items)
+
 
 @deprecated(
     LammpsData.from_structure,