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Update phasediagram.py
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luzihen authored Jan 8, 2021
1 parent 4990440 commit 3042aae
Showing 1 changed file with 2 additions and 22 deletions.
24 changes: 2 additions & 22 deletions phasediagram.py
Original file line number Diff line number Diff line change
Expand Up @@ -6,30 +6,10 @@

from pymatgen import MPRester, Composition, Element
from pymatgen.io.vasp import Vasprun
from pymatgen.phasediagram.maker import PhaseDiagram, CompoundPhaseDiagram
from pymatgen.phasediagram.analyzer import PDAnalyzer
from pymatgen.phasediagram.plotter import PDPlotter
from pymatgen.entries.computed_entries import ComputedEntry
from pymatgen.entries.compatibility import MaterialsProjectCompatibility
from pymatgen.util.plotting_utils import get_publication_quality_plot
from pymatgen.phasediagram.maker import *
import json
import re
from pymatgen.analysis.phase_diagram import CompoundPhaseDiagram, GrandPotentialPhaseDiagram, PDPlotter, PhaseDiagram
import palettable
import matplotlib as mpl

def get_most_stable_entry(formula,all_entries):
relevant_entries = [entry for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula]
relevant_entries = sorted(relevant_entries, key=lambda e: e.energy_per_atom)
return relevant_entries[0]

def get_comp_entries(formula,all_entries):
relevant_entries = [entry for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula]
return relevant_entries

def find_entry_index(formula,all_entries):
entry_index = [all_entries.index(entry) for entry in all_entries if entry.composition.reduced_formula == Composition(formula).reduced_formula]
return entry_index

rester = MPRester('5TxDLF4Iwa7rGcAl') #Generate your own key from materials project..
mp_entries = rester.get_entries_in_chemsys(["Li", "Fe", "O","S"])
Expand All @@ -38,4 +18,4 @@ def find_entry_index(formula,all_entries):

pd = PhaseDiagram(mp_entries)
plotter = PDPlotter(pd)
plotter.show()
plotter.show()

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