def eos_fit(self, eos_name="murnaghan"):
"""
Fit E(V)
For the list of available models, see EOS.MODELS
TODO: which default? all should return a list of fits
"""
# Read volumes and energies from the GSR files.
energies, volumes = [], []
for label, gsr in self:
energies.append(gsr.energy)
volumes.append(gsr.structure.volume)
# Note that eos.fit expects lengths in Angstrom, and energies in eV.
if eos_name != "all":
return EOS(eos_name=eos_name).fit(volumes, energies)
else:
# Use all the available models.
fits, rows = [], []
for eos_name in EOS.MODELS:
fit = EOS(eos_name=eos_name).fit(volumes, energies)
fits.append(fit)
rows.append(fit.results)
frame = pd.DataFrame(rows,
index=EOS.MODELS,
columns=rows[0].keys())
return fits, frame
def OnFitButton(self, event):
model = self.model_choice.GetStringSelection()
try:
eos = EOS(eos_name=model)
fit = eos.fit(self.volumes, self.energies, vol_unit=self.vol_unit, ene_unit=self.ene_unit)
print(fit)
fit.plot()
except:
awx.showErrorMessage(self)
def OnFitButton(self, event):
model = self.model_choice.GetStringSelection()
try:
eos = EOS(eos_name=model)
fit = eos.fit(self.volumes, self.energies, vol_unit=self.vol_unit, ene_unit=self.ene_unit)
print(fit)
fit.plot()
except:
awx.showErrorMessage(self)
def analyze_eos_flow(flow, **kwargs):
work = flow[0]
etotals = work.read_etotals(unit="eV")
eos_fit = EOS.Birch_Murnaghan().fit(flow.volumes, etotals)
return eos_fit.plot(**kwargs)
def test_fit(self):
"""Test EOS fit"""
for eos_name in EOS.MODELS:
eos = EOS(eos_name=eos_name)
fit = eos.fit(self.volumes, self.energies)
print(fit)
def test_fit(self):
"Test EOS fit"
for eos_name in EOS.functions:
eos = EOS(eos_name=eos_name)
fit = eos.fit(self.volumes, self.energies)
print(fit)
def test_fit(self):
"""Test EOS fit"""
for eos_name in EOS.MODELS:
eos = EOS(eos_name=eos_name)
fit = eos.fit(self.volumes, self.energies)
print(fit)
def test_fit(self):
"Test EOS fit"
for eos_name in EOS.functions:
eos = EOS(eos_name=eos_name)
fit = eos.fit(self.volumes, self.energies)
print(fit)