QEjob fix.

Author: knc6

jarvis/__init__.py

@@ -1,5 +1,5 @@
 """Version number."""
-__version__ = "2023.09.20"
+__version__ = "2023.10.10"
 
 import os
 

jarvis/io/vasp/outputs.py

@@ -281,7 +281,7 @@ def vac_potential(
             plt.savefig(filename)
             plt.close()
 
-        print("Ef,max,wf=", Ef, avg_max, dif)
+        # print("Ef,max,wf=", Ef, avg_max, dif)
         return avg_max, dif
 
 

jarvis/tasks/qe/qe.py

@@ -48,6 +48,28 @@ def write_input(self):
         """Write inputs."""
         self.qeinput.write_file(self.input_file)
 
+    def to_dict(self):
+        """Get dictionary."""
+        info = {}
+        info["atoms"] = self.atoms.to_dict()
+
+        info["kpoints"] = self.kpoints.to_dict()
+        info["qe_cmd"] = self.qe_cmd
+        info["psp_dir"] = self.psp_dir
+        info["url"] = self.url
+        return info
+
+    @classmethod
+    def from_dict(self, info={}):
+        """Load from a dictionary."""
+        return QEjob(
+            atoms=Atoms.from_dict(info["atoms"]),
+            kpoints=Kpoints3D.from_dict(info["kpoints"]),
+            qe_cmd=info["qe_cmd"],
+            psp_dir=info["psp_dir"],
+            url=info["url"],
+        )
+
     def runjob(self):
         """Run job and make or return a metadata file."""
         fname = self.jobname + ".json"

setup.py

@@ -12,7 +12,7 @@
 
 setup(
     name="jarvis-tools",
-    version="2023.09.20",
+    version="2023.10.10",
     long_description=long_d,
     install_requires=[
         "numpy>=1.20.1",