Does the order of the list 'NumIons' in random_crystal matter ?

[Abhivega]

Hello!

>> C1.from_random(3, 225, ['C','N','O'], [64,28,24])

Traceback (most recent call last):
  File "/home/abhijith/anaconda3/envs/code_RA/lib/python3.9/site-packages/IPython/core/interactiveshell.py", line 3444, in run_code
    exec(code_obj, self.user_global_ns, self.user_ns)
  File "<ipython-input-3-2b055a138640>", line 1, in <module>
    C1.from_random(3, 225, ['C','N','O'], [64,28,24])
  File "/home/abhijith/anaconda3/envs/code_RA/lib/python3.9/site-packages/pyxtal/__init__.py", line 259, in from_random
    struc = random_crystal(dim,
  File "/home/abhijith/anaconda3/envs/code_RA/lib/python3.9/site-packages/pyxtal/crystal.py", line 109, in __init__
    raise Comp_CompatibilityError(msg)
pyxtal.msg.Comp_CompatibilityError: Compoisition [64 28 24] not compatible with symmetry 225

But

>> C1.from_random(3, 225, ['N','C','O'], [28,64,24])

works.

[qzhu2017]

@Abhivega This issue should be fixed now.

If you encounter any related issue in future, you can quickly check the following

from pyxtal import pyxtal
C1=pyxtal()
C1.from_random(3, 225, ['C','N','O'], [64,28,24], 1.4)
print(C1)

------Crystal from random------
Dimension: 3
Composition: C64N28O24
Group: Fm-3m (225)
cubic lattice:  11.6859  11.6859  11.6859  90.0000  90.0000  90.0000
Wyckoff sites:
	 C @ [ 0.0000  0.2500  0.2500], WP [24d] Site [2/m.2/m2/m]
	 C @ [ 0.1133  0.1133  0.1133], WP [32f] Site [.3m]
	 C @ [ 0.2500  0.2500  0.2500], WP [8c] Site [-43m]
	 N @ [ 0.4399  0.0000  0.0000], WP [24e] Site [4m.m]
	 N @ [ 0.0000  0.0000  0.0000], WP [4a] Site [4/m-32/m]
	 O @ [ 0.9177  0.0000  0.0000], WP [24e] Site [4m.m]

>>> from pyxtal.symmetry import Group
>>> Group(227).check_compatible([4])
(False, False)
>>> Group(225).check_compatible([64, 28, 24])
(True, True)

The check_compatible function returns two boolean values, the first value tells if it is possible to make this composition. The 2nd value tells you if there is a freedom to adjust the x,y.z coordinates.