Write json file in abiml.py gs

abipy/ml/aseml.py

@@ -3049,6 +3049,20 @@ def run(self):
  res = AseResults.from_atoms(self.atoms)
  print(res.to_string(verbose=self.verbose))
 
+ # Write json file with GS results.
+ from abipy.tools.serialization import mjson_write
+ data = dict(
+ structure=Structure.as_structure(self.atoms),
+ ene=res.ene,
+ stress=res.stress,
+ forces=res.forces,
+ )
+ mjson_write(data, self.workdir / "gs.json", indent=4)
+
+ # To read the dictionary from json use:
+ #from abipy.tools.serialization import mjson_load
+ #data = mjson_load(self.workdir / "gs.json")
+
  # Write ASE trajectory file with results.
  with open(self.workdir / "gs.traj", "wb") as fd:
  write_traj(fd, [self.atoms])