feat(lammps): implement to_system method for LAMMPSDumpFormat

dpdata/lammps/dump.py

@@ -355,6 +355,62 @@ def split_traj(dump_lines):
     return None
 
 
+def from_system_data(system, f_idx=0, timestep=0):
+    """Convert system data to LAMMPS dump format string.
+
+    Parameters
+    ----------
+    system : dict
+        System data dictionary containing atoms, coordinates, cell, etc.
+    f_idx : int, optional
+        Frame index to dump (default: 0)
+    timestep : int, optional
+        Timestep number for the dump (default: 0)
+
+    Returns
+    -------
+    str
+        LAMMPS dump format string
+    """
+    ret = ""
+
+    # Get basic system info
+    natoms = sum(system["atom_numbs"])
+    coords = system["coords"][f_idx]
+    cell = system["cells"][f_idx]
+    atom_types = system["atom_types"]
+    orig = system.get("orig", np.zeros(3))
+
+    # Convert cell to dump format (bounds and tilt)
+    bounds, tilt = box2dumpbox(orig, cell)
+
+    # Write timestep
+    ret += "ITEM: TIMESTEP\n"
+    ret += f"{timestep}\n"
+
+    # Write number of atoms
+    ret += "ITEM: NUMBER OF ATOMS\n"
+    ret += f"{natoms}\n"
+
+    # Write box bounds
+    ret += "ITEM: BOX BOUNDS xy xz yz pp pp pp\n"
+    ret += f"{bounds[0][0]:.10f} {bounds[0][1]:.10f} {tilt[0]:.10f}\n"
+    ret += f"{bounds[1][0]:.10f} {bounds[1][1]:.10f} {tilt[1]:.10f}\n"
+    ret += f"{bounds[2][0]:.10f} {bounds[2][1]:.10f} {tilt[2]:.10f}\n"
+
+    # Write atoms header
+    ret += "ITEM: ATOMS id type x y z\n"
+
+    # Write atom data
+    for ii in range(natoms):
+        atom_id = ii + 1  # LAMMPS uses 1-based indexing
+        atom_type = atom_types[ii] + 1  # LAMMPS uses 1-based type indexing
+        x, y, z = coords[ii]
+        ret += f"{atom_id} {atom_type} {x:.10f} {y:.10f} {z:.10f}\n"
+
+    return ret
+
+
 if __name__ == "__main__":
     # fname = 'dump.hti'
     # lines = open(fname).read().split('\n')

dpdata/plugins/lammps.py

@@ -170,3 +170,24 @@ def from_system(
         )
         register_spin(data)
         return data
+
+    def to_system(self, data, file_name: FileType, frame_idx=0, timestep=0, **kwargs):
+        """Dump the system in LAMMPS dump format.
+
+        Parameters
+        ----------
+        data : dict
+            System data
+        file_name : str
+            The output file name
+        frame_idx : int
+            The index of the frame to dump
+        timestep : int
+            The timestep number for the dump
+        **kwargs : dict
+            other parameters
+        """
+        assert frame_idx < len(data["coords"])
+        w_str = dpdata.lammps.dump.from_system_data(data, frame_idx, timestep)
+        with open_file(file_name, "w") as fp:
+            fp.write(w_str)

tests/test_lammps_lmp_dump.py

@@ -30,6 +30,16 @@ def setUp(self):
         self.system.from_fmt("tmp.lmp", fmt="lammps/lmp", type_map=["O", "H"])
 
 
+class TestDumpToFunc(unittest.TestCase, TestPOSCARoh):
+    def setUp(self):
+        tmp_system = dpdata.System(
+            os.path.join("poscars", "conf.lmp"), type_map=["O", "H"]
+        )
+        tmp_system.to("lammps/dump", "tmp.dump")
+        self.system = dpdata.System()
+        self.system.from_fmt("tmp.dump", fmt="lammps/dump", type_map=["O", "H"])
+
+
 class TestLmpRotateTriAngle(unittest.TestCase):
     def test_simple_cubic(self):
         cubic_cell = np.diag([5, 5, 5])