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Update the list of supported elements #223

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Merged
kroenlein merged 1 commit into from
Oct 17, 2024
Merged

Update the list of supported elements #223

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2 changes: 1 addition & 1 deletion gemd/__version__.py
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
__version__ = "2.1.9"
__version__ = "2.1.10"
24 changes: 15 additions & 9 deletions gemd/entity/value/empirical_formula.py
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@@ -1,19 +1,25 @@
"""An empirical chemical formula."""
import re

from gemd.entity.value.composition_value import CompositionValue
from gemd.entity.bounds import CompositionBounds

__all__ = ["EmpiricalFormula"]


_all_elements = {
'Tb', 'Be', 'Sb', 'Re', 'Sr', 'Ac', 'Ho', 'Ir', 'Cr', 'Os', 'S', 'Pt', 'Si', 'C', 'V', 'Bi',
'U', 'Pr', 'B', 'O', 'Zn', 'Xe', 'N', 'Ni', 'No', 'Ti', 'Pa', 'Am', 'Cu', 'I', 'Al', 'Ba',
'Pu', 'Ca', 'Bk', 'Ge', 'In', 'H', 'Es', 'Se', 'Cs', 'Te', 'Rn', 'Hf', 'Cm', 'Kr', 'Y',
'Cf', 'Li', 'F', 'Hg', 'Sm', 'Nd', 'Br', 'Er', 'K', 'Zr', 'Pd', 'Au', 'Eu', 'Md', 'Ga', 'As',
'Mn', 'Ag', 'Nb', 'Gd', 'Ru', 'Po', 'W', 'Na', 'Cl', 'Mo', 'Rh', 'Pm', 'Rb', 'Np', 'Lr',
'Ce', 'Ra', 'Tm', 'Dy', 'Fr', 'Sc', 'Lu', 'Fe', 'Fm', 'Cd', 'Ar', 'Mg', 'P', 'Th', 'Co',
'Tc', 'Pb', 'Ta', 'Tl', 'At', 'He', 'Yb', 'La', 'Sn', 'Ne'
}
_periodic_table = """
H D T He
Li Be B C N O F Ne
Na Mg Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
Fr Ra Rf Db Sg Bh Hs Mt Ds Rg Cn Nh Fl Mc Lv Ts Og

La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
"""
_all_elements = re.split(r"\s+", _periodic_table.strip())


class EmpiricalFormula(CompositionValue, typ="empirical_formula"):
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2 changes: 1 addition & 1 deletion tests/entity/value/test_empirical_formula.py
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Expand Up @@ -10,7 +10,7 @@ def test_all_elements():
"""Check that list of all elements exists and has some select examples."""
for el in ["H", "He", "C", "Si", "Mg", "Al", "Co", "Ce"]:
assert el in EmpiricalFormula.all_elements(), "Couldn't find {} in all_elements".format(el)
assert len(EmpiricalFormula.all_elements()) == 103, "Expected 103 elements"
assert len(EmpiricalFormula.all_elements()) == 120, "Expected 120 elements"


def test_json():
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