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Commit 53f32530 authored by zhanggzh's avatar zhanggzh
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add torchani src code

parent 17204c6d
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tests/test_ase.py
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...@@ -3,10 +3,10 @@ from ase.md.langevin import Langevin ...@@ -3,10 +3,10 @@ from ase.md.langevin import Langevin
from ase.md.nptberendsen import NPTBerendsen from ase.md.nptberendsen import NPTBerendsen
from ase import units from ase import units
from ase.io import read from ase.io import read
from ase.calculators.test import numeric_force from ase.calculators.fd import _numeric_force as numeric_force
from torchani.testing import TestCase from torchani.testing import TestCase
import numpy as np import numpy as np
import torch import torch
import torchani import torchani
import unittest import unittest
import os import os
......
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