def setUp(self):
entry_dict = get_entry_dict(
os.path.join(get_path(""), "Cu_entries.txt"))
self.Cu_entry_dict = entry_dict
with open(os.path.join(get_path(""),
'ucell_entries.txt')) as ucell_entries:
ucell_entries = json.loads(ucell_entries.read())
self.Cu_ucell_entry = ComputedStructureEntry.from_dict(
ucell_entries["Cu"])
self.Cu_analyzer = SurfaceEnergyPlotter(entry_dict,
self.Cu_ucell_entry)
self.metals_O_entry_dict = load_O_adsorption()
ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["Pt"])
self.Pt_analyzer = SurfaceEnergyPlotter(self.metals_O_entry_dict["Pt"],
ucell_entry)
ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["Ni"])
self.Ni_analyzer = SurfaceEnergyPlotter(self.metals_O_entry_dict["Ni"],
ucell_entry)
ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["Rh"])
self.Rh_analyzer = SurfaceEnergyPlotter(self.metals_O_entry_dict["Rh"],
ucell_entry)
self.Oads_analyzer_dict = {
"Pt": self.Pt_analyzer,
"Ni": self.Ni_analyzer,
"Rh": self.Rh_analyzer
}
def setUp(self):
# Load all entries
La_hcp_entry_dict = get_entry_dict(os.path.join(get_path(""), "La_hcp_entries.txt"))
La_fcc_entry_dict = get_entry_dict(os.path.join(get_path(""), "La_fcc_entries.txt"))
with open(os.path.join(get_path(""), "ucell_entries.txt")) as ucell_entries:
ucell_entries = json.loads(ucell_entries.read())
La_hcp_ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["La_hcp"])
La_fcc_ucell_entry = ComputedStructureEntry.from_dict(ucell_entries["La_fcc"])
# Set up the NanoscaleStabilityClass
self.La_hcp_analyzer = SurfaceEnergyPlotter(La_hcp_entry_dict, La_hcp_ucell_entry)
self.La_fcc_analyzer = SurfaceEnergyPlotter(La_fcc_entry_dict, La_fcc_ucell_entry)
self.nanoscale_stability = NanoscaleStability([self.La_fcc_analyzer, self.La_hcp_analyzer])
def test_entry_dict_from_list(self):
# Plug in a list of entries to see if it works
all_Pt_slab_entries = []
Pt_entries = self.Pt_analyzer.all_slab_entries
for hkl in Pt_entries.keys():
for clean in Pt_entries[hkl].keys():
all_Pt_slab_entries.append(clean)
all_Pt_slab_entries.extend(Pt_entries[hkl][clean])
a = SurfaceEnergyPlotter(all_Pt_slab_entries, self.Pt_analyzer.ucell_entry)
self.assertEqual(type(a).__name__, "SurfaceEnergyPlotter")