def get_composition_from_string(comp_str):
"""validate and return composition from string `comp_str`."""
from pymatgen.core import Composition, Element
comp = Composition(comp_str)
for element in comp.elements:
Element(element)
formula = comp.get_integer_formula_and_factor()[0]
comp = Composition(formula)
return "".join(
[
"{}{}".format(key, int(value) if value > 1 else "")
for key, value in comp.as_dict().items()
]
)
def update_displayed_composition(*args):
kwargs = self.reconstruct_kwargs_from_state()
comp_dict = {}
for k, v in kwargs.items():
if "comp" in k: # keys are encoded like "comp-Ag"
el = k.split("-")[1]
comp_dict[el] = v
comp_dict = comp_dict or None
if not comp_dict:
return ""
try:
comp = Composition(comp_dict)
formula = Composition(
comp.get_integer_formula_and_factor()[0]).reduced_formula
except:
return html.Small(f"Invalid composition selected.",
style={"color": "red"})
return html.Small(
f"Pourbaix composition set to {unicodeify(formula)}.")
async def formula_autocomplete(
text: str = Query(
...,
description="Text to run against formula autocomplete",
),
limit: int = Query(
10,
description="Maximum number of matches to show. Defaults to 10",
),
):
comp = Composition(text)
ind_str = []
if len(comp) == 1:
d = comp.get_integer_formula_and_factor()
s = d[0] + str(int(d[1])) if d[1] != 1 else d[0]
ind_str.append(s)
else:
comp_red = comp.reduced_composition.items()
for (i, j) in comp_red:
if j != 1:
ind_str.append(i.name + str(int(j)))
else:
ind_str.append(i.name)
final_terms = ["".join(entry) for entry in permutations(ind_str)]
pipeline = [
{
"$search": {
"index": "formula_autocomplete",
"autocomplete": {
"path": "formula_pretty",
"query": final_terms,
"tokenOrder": "any",
},
}
},
{
"$group": {
"_id": "$formula_pretty",
}
},
{
"$project": {
"score": {
"$strLenCP": "$_id"
}
}
},
{
"$sort": {
"score": 1
}
},
{
"$limit": limit
},
]
self.store.connect()
data = list(
self.store._collection.aggregate(pipeline, allowDiskUse=True))
response = {"data": data}
return response
