def test_ENGRAD_AltDataAtomicSymbol(self): from opan.grad import OrcaEngrad # Fail if any exception raised while loading the modified file # with copper specified as the atomic symbol try: oe = OrcaEngrad(path=(self.file_name + self.names.atomicsym)) except Exception: self.fail("Failed to load .engrad file with atomic symbol")
def setUp(self): # Load the object # Imports from opan.grad import OrcaEngrad # Create the object self.oe = OrcaEngrad(path=self.file_name) # Enable long messages self.longMessage = True
def test_ENGRAD_LiveData(self): import os from opan.grad import OrcaEngrad from opan.error import GradError for fname in os.listdir(self.resourcedir): if fname.startswith("test_orca") and fname.endswith("engrad"): print("\nTesting file '" + fname + "' ... ") try: OrcaEngrad(path=os.path.join(self.resourcedir, fname)) except (IOError, GradError) as e: # pragma: no cover self.longMessage = True self.fail("Load of test file '" + str(fname) + "' failed:\n" + str(e))