Customize oxygen pseudo supported (#234)

This change allow to pass oxygen pseudopotenital, if not provide, the
default oxygen pseudopotentieal will be used.

aiida_sssp_workflow/cli/run.py

@@ -32,6 +32,12 @@
 @options.OverridableOption(
     "--pw-code", "pw_code", type=types.CodeParamType(entry_point="quantumespresso.pw")
 )(required=True)
+@click.option(
+    "--oxygen-pseudo",
+    "oxygen_pseudo",
+    type=click.Path(exists=True),
+    help="Oxygen pseudo to use for oxides precision measure workflow.",
+)
 @options.OverridableOption(
     "--pw-code-large-memory",
     "pw_code_large_memory",
@@ -115,6 +121,7 @@ def launch(
     walltime,
     num_mpiprocs,
     pseudo,
+    oxygen_pseudo,
     clean_workdir,
     daemon,
     comment,
@@ -240,6 +247,12 @@ def launch(
     if pw_code_large_memory:
         inputs["pw_code_large_memory"] = pw_code_large_memory
 
+    if oxygen_pseudo:
+        with open(oxygen_pseudo, "rb") as stream:
+            oxygen_pseudo = UpfData(stream)
+
+        inputs["measure"]["oxygen_pseudo"] = oxygen_pseudo
+
     if len(configuration) == 0:
         pass
     elif len(configuration) == 1:

aiida_sssp_workflow/workflows/measure/__init__.py

@@ -32,6 +32,7 @@ def define(cls, spec):
                     help='The `pw.x` code use for the `PwCalculation`.')
         spec.input('pseudo', valid_type=UpfData, required=True,
                     help='Pseudopotential to be verified')
+        spec.input('oxygen_pseudo', valid_type=UpfData, required=False)
         spec.input('protocol', valid_type=orm.Str, required=True,
                     help='The protocol which define input calculation parameters.')
         spec.input('wavefunction_cutoff', valid_type=orm.Float, required=True, help='The wavefunction cutoff.')

aiida_sssp_workflow/workflows/measure/precision.py

@@ -83,7 +83,10 @@ def _setup_pseudo_and_configuration(self):
         # for the oxide, need to pseudo of oxygen,
         # the pseudo is the one select after the oxygen verification and
         # store in the `statics/upf/O.**.upf`
-        pseudo_O = get_pseudo_O()
+        if "oxygen_pseudo" in self.inputs:
+            pseudo_O = self.inputs.oxygen_pseudo
+        else:
+            pseudo_O = get_pseudo_O()
         self.ctx.pseudos_oxide = {
             self.ctx.element: self.inputs.pseudo,
             "O": pseudo_O,