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Merge pull request #286 from The-4th-Hokage/deepsource-fix-a674674d
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Remove implicit `object` from the base class
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@Dhruvacube
Dhruvacube authored Oct 31, 2021
2 parents 7763dcf + 1213934 commit 10bde11
Showing 1 changed file with 68 additions and 83 deletions.
151 changes: 68 additions & 83 deletions minato_namikaze/bot_files/lib/mendeleev/econf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,10 +19,8 @@ def get_l(subshell):

if subshell.lower() in ORBITALS:
return ORBITALS.index(subshell.lower())
raise ValueError(
'wrong subshell label: "{}",'.format(subshell)
+ " should be one of: {}".format(", ".join(ORBITALS))
)
raise ValueError('wrong subshell label: "{}",'.format(subshell) +
" should be one of: {}".format(", ".join(ORBITALS)))


def subshell_degeneracy(subshell):
Expand All @@ -47,26 +45,23 @@ def shell_capactity(shell):
"""

if shell.upper() in SHELLS:
return 2 * (SHELLS.index(shell.upper()) + 1) ** 2
raise ValueError(
'wrong shell label: "{}",'.format(shell)
+ " should be one of: {}".format(", ".join(SHELLS))
)
return 2 * (SHELLS.index(shell.upper()) + 1)**2
raise ValueError('wrong shell label: "{}",'.format(shell) +
" should be one of: {}".format(", ".join(SHELLS)))


class ElectronicConfiguration(object):
class ElectronicConfiguration:
"""Electronic configuration handler"""

noble = OrderedDict(
[
("He", "1s2"),
("Ne", "1s2 2s2 2p6"),
("Ar", "1s2 2s2 2p6 3s2 3p6"),
("Kr", "1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6"),
("Xe", "1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6"),
("Rn", "1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6"),
]
)
noble = OrderedDict([
("He", "1s2"),
("Ne", "1s2 2s2 2p6"),
("Ar", "1s2 2s2 2p6 3s2 3p6"),
("Kr", "1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6"),
("Xe", "1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6"),
("Rn",
"1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d10 5p6 6s2 4f14 5d10 6p6"),
])

def __init__(self, conf=None, atomre=None, shellre=None):

Expand All @@ -88,12 +83,11 @@ def conf(self, value):
self.parse(str(value))
elif isinstance(value, dict):
self._conf = OrderedDict(
sorted(value.items(), key=lambda x: (
x[0][0] + get_l(x[0][1]), x[0][0]))
)
sorted(value.items(),
key=lambda x: (x[0][0] + get_l(x[0][1]), x[0][0])))
else:
raise ValueError(
"<conf> should be str or dict, got {}".format(type(value)))
raise ValueError("<conf> should be str or dict, got {}".format(
type(value)))

@property
def atomre(self):
Expand Down Expand Up @@ -139,20 +133,15 @@ def parse(self, string):
for o in ElectronicConfiguration.noble[symbol].split()
if self.shellre.match(o)
]
core = OrderedDict(
[((int(n), o), (int(e) if e is not None else 1))
for (n, o, e) in core]
)
core = OrderedDict([((int(n), o), (int(e) if e is not None else 1))
for (n, o, e) in core])

valence = [
self.shellre.match(o).group("n", "o", "e")
for o in citems
self.shellre.match(o).group("n", "o", "e") for o in citems
if self.shellre.match(o)
]
valence = OrderedDict(
[((int(n), o), (int(e) if e is not None else 1))
for (n, o, e) in valence]
)
valence = OrderedDict([((int(n), o), (int(e) if e is not None else 1))
for (n, o, e) in valence])

self._conf = OrderedDict(list(core.items()) + list(valence.items()))

Expand Down Expand Up @@ -182,32 +171,29 @@ def get_valence(self):

_, core_conf = self.get_largest_core()

valence = OrderedDict(set(self.conf.items()) -
set(core_conf.conf.items()))
valence = OrderedDict(
set(self.conf.items()) - set(core_conf.conf.items()))

return ElectronicConfiguration(valence)

def sort(self, inplace=True):
"Sort the occupations OD"
if inplace:
self.conf = OrderedDict(
sorted(
self.conf.items(), key=lambda x: (x[0][0] + get_l(x[0][1]), x[0][0])
)
)
sorted(self.conf.items(),
key=lambda x: (x[0][0] + get_l(x[0][1]), x[0][0])))
else:
return OrderedDict(
sorted(
self.conf.items(), key=lambda x: (x[0][0] + get_l(x[0][1]), x[0][0])
)
)
sorted(self.conf.items(),
key=lambda x: (x[0][0] + get_l(x[0][1]), x[0][0])))

def electrons_per_shell(self):
"Return number of electrons per shell as dict"

return {
s: sum(v for k, v in self.conf.items() if k[0] == n)
for n, s in zip(range(1, self.max_n() + 1), SHELLS)
for n, s in zip(range(1,
self.max_n() + 1), SHELLS)
}

def shell2int(self):
Expand All @@ -228,17 +214,18 @@ def max_l(self, n):
Principal quantum number
"""

return ORBITALS[max(get_l(x[1]) for x in self.conf.keys() if x[0] == n)]
return ORBITALS[max(
get_l(x[1]) for x in self.conf.keys() if x[0] == n)]

def last_subshell(self, wrt="order"):
"Return the valence shell"

if wrt.lower() == "order":
return list(self.conf.items())[-1]
if wrt.lower() == "aufbau":
return sorted(
self.conf.items(), key=lambda x: (x[0][0] + get_l(x[0][1]), x[0][0])
)[-1]
return sorted(self.conf.items(),
key=lambda x:
(x[0][0] + get_l(x[0][1]), x[0][0]))[-1]
raise ValueError("wrong <wrt>: {}".format(wrt))

def nvalence(self, block, method=None):
Expand All @@ -249,7 +236,8 @@ def nvalence(self, block, method=None):
if block == "d":
if method == "simple":
return 2
return self.conf[(self.max_n(), "s")] + self.conf[(self.max_n() - 1, "d")]
return self.conf[(self.max_n(),
"s")] + self.conf[(self.max_n() - 1, "d")]
if block == "f":
return 2
raise ValueError("wrong block: {}".format(block))
Expand Down Expand Up @@ -301,8 +289,12 @@ def spin_occupations(self):
ssd = subshell_degeneracy(orb)

if nele == ssc:
so[(n, orb)] = {"pairs": ssd, "alpha": ssd,
"beta": ssd, "unpaired": 0}
so[(n, orb)] = {
"pairs": ssd,
"alpha": ssd,
"beta": ssd,
"unpaired": 0
}
else:
pairs = (nele % ssd) * (nele // ssd)
alpha = nele - pairs
Expand Down Expand Up @@ -350,24 +342,24 @@ def slater_screening(self, n, o, alle=False):
# get the number of valence electrons - 1
vale = float(
sum(v for k, v in self.conf.items()
if k[0] == n and k[1] in ["s", "p"])
- ne
)
if k[0] == n and k[1] in ["s", "p"]) - ne)
n1 = sum(v * 0.85 for k, v in self.conf.items() if k[0] == n - 1)
n2 = sum(float(v)
for k, v in self.conf.items() if k[0] in range(1, n - 1))
n2 = sum(
float(v) for k, v in self.conf.items()
if k[0] in range(1, n - 1))

elif o in ["d", "f"]:
# get the number of valence electrons - 1
vale = float(
sum(v for k, v in self.conf.items()
if k[0] == n and k[1] == o) - ne
)
sum(v
for k, v in self.conf.items() if k[0] == n and k[1] == o) -
ne)

n1 = sum(float(v)
for k, v in self.conf.items() if k[0] == n and k[1] != o)
n2 = sum(float(v)
for k, v in self.conf.items() if k[0] in range(1, n))
n1 = sum(
float(v) for k, v in self.conf.items()
if k[0] == n and k[1] != o)
n2 = sum(
float(v) for k, v in self.conf.items() if k[0] in range(1, n))

else:
raise ValueError("wrong valence subshell: ", o)
Expand All @@ -377,9 +369,8 @@ def slater_screening(self, n, o, alle=False):
def to_str(self):
"Return a string with the configuration"

return " ".join(
"{n:d}{s:s}{e:d}".format(n=k[0], s=k[1], e=v) for k, v in self.conf.items()
)
return " ".join("{n:d}{s:s}{e:d}".format(n=k[0], s=k[1], e=v)
for k, v in self.conf.items())

def __repr__(self):

Expand Down Expand Up @@ -420,24 +411,18 @@ def print_spin_occupations(sodict, average=True):
nss = subshell_degeneracy(orb)
if average:
fmt = "10.8f"
a = ", ".join(
"{0:{fmt}}".format(x, fmt=fmt) for x in [occ["alpha"] / nss] * nss
)
a = ", ".join("{0:{fmt}}".format(x, fmt=fmt)
for x in [occ["alpha"] / nss] * nss)

b = ", ".join(
"{0:{fmt}}".format(x, fmt=fmt) for x in [occ["beta"] / nss] * nss
)
b = ", ".join("{0:{fmt}}".format(x, fmt=fmt)
for x in [occ["beta"] / nss] * nss)

else:
a = ", ".join(
"{0:3.1f}".format(x)
for x in [1] * occ["alpha"] + [0] * (nss - occ["alpha"])
)

b = ", ".join(
"{0:3.1f}".format(x)
for x in [1] * occ["beta"] + [0] * (nss - occ["beta"])
)
a = ", ".join("{0:3.1f}".format(x) for x in [1] * occ["alpha"] +
[0] * (nss - occ["alpha"]))

b = ", ".join("{0:3.1f}".format(x) for x in [1] * occ["beta"] +
[0] * (nss - occ["beta"]))

alphas.append(a)
betas.append(b)
Expand Down

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