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))
