def get_entries(self,
chemsys_formula_id,
compatible_only=True,
inc_structure=None):
"""
Get a list of ComputedEntries or ComputedStructureEntries corresponding
to a chemical system, formula, or materials_id.
Args:
chemsys_formula_id (str): A chemical system (e.g., Li-Fe-O),
or formula (e.g., Fe2O3) or materials_id (e.g., mp-1234).
compatible_only (bool): Whether to return only "compatible"
entries. Compatible entries are entries that have been
processed using the MaterialsProjectCompatibility class,
which performs adjustments to allow mixing of GGA and GGA+U
calculations for more accurate phase diagrams and reaction
energies.
inc_structure (str): If None, entries returned are
ComputedEntries. If inc_structure="final",
ComputedStructureEntries with final structures are returned.
Otherwise, ComputedStructureEntries with initial structures
are returned.
Returns:
List of ComputedEntry or ComputedStructureEntry objects.
"""
# TODO: This is a very hackish way of doing this. It should be fixed
# on the REST end.
if compatible_only:
data = self.get_data(chemsys_formula_id, prop="entry")
entries = [d["entry"] for d in data]
if inc_structure:
for i, e in enumerate(entries):
s = self.get_structure_by_material_id(
e.entry_id, inc_structure == "final")
entries[i] = ComputedStructureEntry(
s, e.energy, e.correction, e.parameters, e.data,
e.entry_id)
entries = MaterialsProjectCompatibility().process_entries(entries)
else:
entries = []
for d in self.get_data(chemsys_formula_id, prop="task_ids"):
for i in d["task_ids"]:
e = self.get_task_data(i, prop="entry")
e = e[0]["entry"]
if inc_structure:
s = self.get_task_data(
i, prop="structure")[0]["structure"]
e = ComputedStructureEntry(s, e.energy, e.correction,
e.parameters, e.data,
e.entry_id)
entries.append(e)
return entries
def get_entries(self, chemsys_formula_id, compatible_only=True,
inc_structure=None):
"""
Get a list of ComputedEntries or ComputedStructureEntries corresponding
to a chemical system, formula, or materials_id.
Args:
chemsys_formula_id (str): A chemical system (e.g., Li-Fe-O),
or formula (e.g., Fe2O3) or materials_id (e.g., mp-1234).
compatible_only (bool): Whether to return only "compatible"
entries. Compatible entries are entries that have been
processed using the MaterialsProjectCompatibility class,
which performs adjustments to allow mixing of GGA and GGA+U
calculations for more accurate phase diagrams and reaction
energies.
inc_structure (str): If None, entries returned are
ComputedEntries. If inc_structure="final",
ComputedStructureEntries with final structures are returned.
Otherwise, ComputedStructureEntries with initial structures
are returned.
Returns:
List of ComputedEntry or ComputedStructureEntry objects.
"""
# TODO: This is a very hackish way of doing this. It should be fixed
# on the REST end.
if compatible_only:
data = self.get_data(chemsys_formula_id, prop="entry")
entries = [d["entry"] for d in data]
if inc_structure:
for i, e in enumerate(entries):
s = self.get_structure_by_material_id(
e.entry_id, inc_structure == "final")
entries[i] = ComputedStructureEntry(
s, e.energy, e.correction, e.parameters, e.data,
e.entry_id)
entries = MaterialsProjectCompatibility().process_entries(entries)
else:
entries = []
for d in self.get_data(chemsys_formula_id, prop="task_ids"):
for i in d["task_ids"]:
e = self.get_task_data(i, prop="entry")
e = e[0]["entry"]
if inc_structure:
s = self.get_task_data(i,
prop="structure")[0]["structure"]
e = ComputedStructureEntry(
s, e.energy, e.correction, e.parameters, e.data,
e.entry_id)
entries.append(e)
return entries
def get_entries(self, chemsys_formula_id_criteria, compatible_only=True,
inc_structure=None, property_data=None):
"""
Get a list of ComputedEntries or ComputedStructureEntries corresponding
to a chemical system, formula, or materials_id or full criteria.
Args:
chemsys_formula_id_criteria (str/dict): A chemical system
(e.g., Li-Fe-O), or formula (e.g., Fe2O3) or materials_id
(e.g., mp-1234) or full Mongo-style dict criteria.
compatible_only (bool): Whether to return only "compatible"
entries. Compatible entries are entries that have been
processed using the MaterialsProjectCompatibility class,
which performs adjustments to allow mixing of GGA and GGA+U
calculations for more accurate phase diagrams and reaction
energies.
inc_structure (str): If None, entries returned are
ComputedEntries. If inc_structure="final",
ComputedStructureEntries with final structures are returned.
Otherwise, ComputedStructureEntries with initial structures
are returned.
property_data (list): Specify additional properties to include in
entry.data. If None, no data. Should be a subset of
supported_properties.
Returns:
List of ComputedEntry or ComputedStructureEntry objects.
"""
# TODO: This is a very hackish way of doing this. It should be fixed
# on the REST end.
params = ["run_type", "is_hubbard", "pseudo_potential", "hubbards",
"potcar_symbols"]
if compatible_only:
props = ["energy", "unit_cell_formula", "task_id"] + params
if property_data:
props += property_data
if inc_structure:
if inc_structure == "final":
props.append("structure")
else:
props.append("initial_structure")
if not isinstance(chemsys_formula_id_criteria, dict):
criteria = MPRester.parse_criteria(chemsys_formula_id_criteria)
else:
criteria = chemsys_formula_id_criteria
data = self.query(criteria, props)
entries = []
for d in data:
d["potcar_symbols"] = [
"%s %s" % (d["pseudo_potential"]["functional"], l)
for l in d["pseudo_potential"]["labels"]]
data = {k: d[k] for k in property_data} if property_data else None
if not inc_structure:
e = ComputedEntry(d["unit_cell_formula"], d["energy"],
parameters={k: d[k] for k in params},
data=data,
entry_id=d["task_id"])
else:
s = d["structure"] if inc_structure == "final" else d[
"initial_structure"]
e = ComputedStructureEntry(
s, d["energy"],
parameters={k: d[k] for k in params},
data=data,
entry_id=d["task_id"])
entries.append(e)
from pymatgen.entries.compatibility import \
MaterialsProjectCompatibility
entries = MaterialsProjectCompatibility().process_entries(entries)
else:
entries = []
for d in self.get_data(chemsys_formula_id_criteria,
prop="task_ids"):
for i in d["task_ids"]:
e = self.get_task_data(i, prop="entry")
e = e[0]["entry"]
if inc_structure:
s = self.get_task_data(i,
prop="structure")[0]["structure"]
e = ComputedStructureEntry(
s, e.energy, e.correction, e.parameters, e.data,
e.entry_id)
entries.append(e)
return entries
