Python PDEntryIO 예제들

예제 #1

파일: test_pdmaker.py 프로젝트: xhqu1981/pymatgen

 def setUp(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (self.elements, self.entries) = PDEntryIO.from_csv(
         os.path.join(module_dir, "pdentries_test.csv"))
     self.pd = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -5},
                                          self.elements)
     self.pd6 = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -6})

예제 #2

파일: test_pdmaker.py 프로젝트: xhqu1981/pymatgen

 def setUp(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (self.elements, self.entries) = PDEntryIO.from_csv(
         os.path.join(module_dir, "pdentries_test.csv"))
     self.pd = CompoundPhaseDiagram(
         self.entries,
         [Composition("Li2O"), Composition("Fe2O3")])

예제 #3

파일: test_pdmaker.py 프로젝트: NadezhdaBzhilyanskaya/pymatgen

 def setUp(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (self.elements, self.entries) = PDEntryIO.from_csv(
         os.path.join(module_dir, "pdentries_test.csv"))
     self.pd = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -5},
                                          self.elements)
     self.pd6 = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -6})

예제 #4

파일: test_entries.py 프로젝트: ATNDiaye/pymatgen

 def test_read_csv(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (elements,
      entries) = PDEntryIO.from_csv(os.path.join(module_dir,
                                                 "pdentries_test.csv"))
     self.assertEqual(elements,
                      [Element('Li'), Element('Fe'), Element('O')],
                      "Wrong elements!")
     self.assertEqual(len(entries), 492, "Wrong number of entries!")

예제 #5

파일: test_entries.py 프로젝트: xhqu1981/pymatgen

 def test_read_csv(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (elements, entries) = PDEntryIO.from_csv(
         os.path.join(module_dir, "pdentries_test.csv"))
     self.assertEqual(
         elements,
         [Element('Li'), Element('Fe'),
          Element('O')], "Wrong elements!")
     self.assertEqual(len(entries), 492, "Wrong number of entries!")

예제 #6

파일: test_plotter.py 프로젝트: montoyjh/pymatgen

    def setUp(self):
        (elements, entries) = PDEntryIO.from_csv(os.path.join(module_dir, "pdentries_test.csv"))
        self.pd = PhaseDiagram(entries)
        self.plotter = PDPlotter(self.pd, show_unstable=True)
        entrieslio = [e for e in entries
                   if len(e.composition) < 3 and ("Fe" not in e.composition)]

        self.pd_formation = PhaseDiagram(entrieslio)
        self.plotter_formation = PDPlotter(self.pd_formation, show_unstable=True)
        entries.append(PDEntry("C", 0))
        self.pd3d = PhaseDiagram(entries)
        self.plotter3d = PDPlotter(self.pd3d, show_unstable=True)

예제 #7

파일: test_plotter.py 프로젝트: costrouc/pymatgen

    def setUp(self):
        (elements, entries) = PDEntryIO.from_csv(
            os.path.join(module_dir, "pdentries_test.csv"))
        self.pd = PhaseDiagram(entries)
        self.plotter = PDPlotter(self.pd, show_unstable=True)
        entrieslio = [
            e for e in entries
            if len(e.composition) < 3 and ("Fe" not in e.composition)
        ]

        self.pd_formation = PhaseDiagram(entrieslio)
        self.plotter_formation = PDPlotter(self.pd_formation,
                                           show_unstable=True)
        entries.append(PDEntry("C", 0))
        self.pd3d = PhaseDiagram(entries)
        self.plotter3d = PDPlotter(self.pd3d, show_unstable=True)

예제 #8

파일: test_pdmaker.py 프로젝트: xhqu1981/pymatgen

 def setUp(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (self.elements, self.entries) = \
         PDEntryIO.from_csv(os.path.join(module_dir, "pdentries_test.csv"))
     self.pd = PhaseDiagram(self.entries)

예제 #9

파일: test_pdanalyzer.py 프로젝트: malvo06/pymatgen

 def setUp(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (elements, entries) = PDEntryIO.from_csv(os.path.join(module_dir,
                                                           "pdentries_test.csv"))
     self.pd = PhaseDiagram(entries)
     self.analyzer = PDAnalyzer(self.pd)

예제 #10

 def setUp(self):
     (elements, entries) = PDEntryIO.from_csv(
         os.path.join(module_dir, "pdentries_test.csv"))
     self.pd = PhaseDiagram(entries)
     self.plotter = PDPlotter(self.pd)

예제 #11

 def setUp(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (elements, entries) = PDEntryIO.from_csv(
         os.path.join(module_dir, "pdentries_test.csv"))
     self.pd = PhaseDiagram(entries)
     self.analyzer = PDAnalyzer(self.pd)

예제 #12

파일: test_pdmaker.py 프로젝트: NadezhdaBzhilyanskaya/pymatgen

 def setUp(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (self.elements, self.entries) = PDEntryIO.from_csv(
         os.path.join(module_dir, "pdentries_test.csv"))
     self.pd = CompoundPhaseDiagram(self.entries, [Composition("Li2O"),
                                                   Composition("Fe2O3")])

예제 #13

파일: test_pdmaker.py 프로젝트: NadezhdaBzhilyanskaya/pymatgen

 def setUp(self):
     module_dir = os.path.dirname(os.path.abspath(__file__))
     (self.elements, self.entries) = \
         PDEntryIO.from_csv(os.path.join(module_dir, "pdentries_test.csv"))
     self.pd = PhaseDiagram(self.entries)

예제 #14

파일: test_plotter.py 프로젝트: chenweis/pymatgen

 def setUp(self):
     (elements, entries) = PDEntryIO.from_csv(os.path.join(module_dir, "pdentries_test.csv"))
     self.pd = PhaseDiagram(entries)
     self.plotter = PDPlotter(self.pd)