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Remove the outdate calculation restart utilities #303

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Remove the outdate calculation restart utilities #303

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42 changes: 7 additions & 35 deletions aiida_quantumespresso/utils/pseudopotential.py
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Original file line number Diff line number Diff line change
Expand Up @@ -45,30 +45,6 @@ def validate_and_prepare_pseudos_inputs(structure, pseudos=None, pseudo_family=N
return pseudos


def get_pseudos_of_calc(calc):
"""
Return a dictionary of pseudos used by a given (pw.x, cp.x) calculation.

This returns a dictionary ``pseudos`` that can be set in a builder as ``builder.pseudo = pseudos``.

:param calc: a pw.x or cp.x calculation.
:return: a dictionary where the key is the kind name and the value is the UpfData object.
"""
from aiida.common.links import LinkType

pseudos = {}
# I create here a dictionary that associates each kind name to a pseudo
inputs = calc.get_incoming(link_type=LinkType.INPUT_CALC)
for linkname in inputs.keys():
if linkname.startswith(calc._get_linkname_pseudo_prefix()):
# Note that this string might be a sequence of kind names
# concatenated by an underscore, see implementation in the
# input plugin implementation.
multiplekindstring = linkname[len(calc._get_linkname_pseudo_prefix()):]
pseudos[multiplekindstring] = inputs[linkname]
return pseudos


def get_pseudos_from_dict(structure, pseudos_uuids):
"""
Given a dictionary in the format::
Expand All @@ -78,16 +54,13 @@ def get_pseudos_from_dict(structure, pseudos_uuids):
'C': '08ad7d53-b7cc-45d5-acb8-13530790b751',
}

(i.e., associating a chemical element name to a UUID of a UpfData node
in the database), and a AiiDA structure, return a dictionary
associating each kind name with its UpfData object.
i.e., associating a chemical element name to a UUID of a `UpfData` node in the database, and a `StructureData`
return a dictionary associating each kind name with its `UpfData` object.

:param structure: a StructureData
:param pseudos_uuids: a dictionary of UUIDs of UpfData for each chemical element, as specified above
:raise MultipleObjectsError: if more than one UPF for the same element is
found in the group.
:raise NotExistent: if no UPF for an element in the group is
found in the group.
:param structure: a `StructureData`
:param pseudos_uuids: a dictionary of UUIDs of `UpfData` for each chemical element, as specified above
:raise MultipleObjectsError: if more than one UPF for the same element is found in the group.
:raise NotExistent: if no UPF for an element in the group is found in the group.
"""
from aiida.common import NotExistent
from aiida.orm import load_node
Expand All @@ -98,8 +71,7 @@ def get_pseudos_from_dict(structure, pseudos_uuids):
try:
uuid = pseudos_uuids[symbol]
except KeyError:
raise NotExistent("No UPF for element {} found in the provided pseudos_uuids dictionary".format(
symbol))
raise NotExistent("No UPF for element {} found in the provided pseudos_uuids dictionary".format(symbol))
try:
upf = load_node(uuid)
except NotExistent:
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