Initial Work on Reading Crystal and Creation Gaussian Input

This commit is contained in:
2022-12-26 06:49:14 -03:00
parent 787d17eccd
commit 3716017cb0
30 changed files with 3262 additions and 852 deletions

View File

@@ -0,0 +1,19 @@
from crystalpol.shared.system.atom import Atom
import unittest
class TestAtom(unittest.TestCase):
def test_atom_instantiation(self):
atom = Atom(
na=1,
rx=0,
ry=0,
rz=0,
)
self.assertIsInstance(atom, Atom)
if __name__ == '__main__':
unittest.main()