def test_prints(self):
cis = RelaxSet(Si_structure, print_ldos=False, print_pdos=False)
self.assertFalse(cis.check("FORCE_EVAL/DFT/PRINT/PRINT/PDOS"))
cis = RelaxSet(Si_structure,
print_ldos=True,
print_hartree_potential=True)
self.assertTrue(cis.check("FORCE_EVAL/DFT/PRINT/PDOS/LDOS 1"))
self.assertTrue(cis.check("FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE"))
def test_all_sets(self):
for s in [Si_structure, molecule]:
cis = Cp2kInputSet(s)
self.assertMSONable(cis)
cis = Cp2kInputSet.from_dict(cis.as_dict())
cis = Cp2kInputSet.from_string(cis.get_string())
cis = DftSet(s)
self.assertMSONable(cis)
cis = DftSet.from_dict(cis.as_dict())
cis = DftSet.from_string(cis.get_string())
cis = StaticSet(s)
self.assertMSONable(cis)
cis = StaticSet.from_dict(cis.as_dict())
cis = StaticSet.from_string(cis.get_string())
cis = HybridStaticSet(s)
self.assertMSONable(cis)
cis = HybridStaticSet.from_dict(cis.as_dict())
cis = HybridStaticSet.from_string(cis.get_string())
cis = RelaxSet(s)
self.assertMSONable(cis)
cis = RelaxSet.from_dict(cis.as_dict())
cis = RelaxSet.from_string(cis.get_string())
cis = HybridRelaxSet(s)
self.assertMSONable(cis)
cis = HybridRelaxSet.from_dict(cis.as_dict())
cis = HybridRelaxSet.from_string(cis.get_string())
cis = CellOptSet(s)
self.assertMSONable(cis)
cis = CellOptSet.from_dict(cis.as_dict())
cis = CellOptSet.from_string(cis.get_string())
cis = HybridCellOptSet(s)
self.assertMSONable(cis)
cis = HybridCellOptSet.from_dict(cis.as_dict())
cis = HybridCellOptSet.from_string(cis.get_string())