[ase-users] Phase diagram: only_show_simplices

[Adam Carlsson]

Dear ASE users,

I am following the tutorial of the genetic algorithm (GA), https://wiki.fysik.dtu.dk/ase/tutorials/ga/ga_convex_hull.html and when running the following script, which may be found in the previous link, I stumble upon an error regarding the "only_show_simplices" input argument of a phasediagram class.

import numpy as np
from ase.phasediagram import PhaseDiagram
from ase.db import connect
from ase.io import write

db = connect('hull.db')

# Select the evaluated candidates and retrieve the chemical formula and mixing
# energy for the phase diagram
refs = []
dcts = list(db.select('relaxed=1'))
for dct in dcts:
    refs.append((dct.formula, -dct.raw_score))

pd = PhaseDiagram(refs)
pd.plot(only_label_simplices=True)

# View the simplices of the convex hull
simplices = []
toview = sorted(np.array(dcts)[pd.hull], key=lambda x: x.mass)
for dct in toview:
    simplices.append(dct.toatoms())

write('hull.traj', simplices)
#end of script

However, I am stumbling upon this following error:

  File "plot_convex_hull.py", line 31, in <module>
    pd.plot(only_label_simplices=True)
TypeError: plot() got an unexpected keyword argument 'only_label_simplices'

And when investigating the phasediagram.py, I can not obtain any information regarding the alternative of only showing simplices? Hence I am wondering if the "only_label_simplices" is a valid input argument or not?
I would very much like to have the alternative of only demonstrating the simplices and I have previously tried to implement the feature but with no success. I would very much like to have some clarity regarding this input tag for phasediagrams.

I should mention I am running ASE/3.18 and Python/3.7.2

Best regards,
Adam Carlsson


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