예제 #1
0
파일: eos.py 프로젝트: akakcolin/abipy
    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)
예제 #2
0
 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)
예제 #3
0
파일: test_eos.py 프로젝트: AtlasL/pymatgen
 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)