Fix tests for latest ASE (#381)

* Try latest ASE Just to see if ASE fixes its bug * fix
aiqm · Nov 11, 2019 · e784666 · e784666
1 parent 0449f4d
commit e784666
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Showing 2 changed files with 5 additions and 2 deletions.
diff --git a/ci/install_dependencies.sh b/ci/install_dependencies.sh
@@ -2,5 +2,4 @@
 
 python -m pip install --upgrade pip
 pip install --pre torch torchvision -f https://download.pytorch.org/whl/nightly/cpu/torch_nightly.html
-pip install tqdm pyyaml future pkbar
-pip install 'ase<=3.17'
+pip install tqdm pyyaml future pkbar ase
diff --git a/tests/test_structure_optim.py b/tests/test_structure_optim.py
@@ -5,6 +5,7 @@
 import copy
 import pickle
 from ase.optimize import BFGS
+from ase import Atoms
 
 
 path = os.path.dirname(os.path.realpath(__file__))
@@ -24,6 +25,9 @@ def testRMSE(self):
         with open(datafile, 'rb') as f:
             all_atoms = pickle.load(f)
             for atoms in all_atoms:
+                # reconstructing Atoms object.
+                # ASE does not support loading pickled object from older version
+                atoms = Atoms(atoms.get_chemical_symbols(), positions=atoms.get_positions())
                 old_coordinates = copy.deepcopy(atoms.get_positions())
                 old_coordinates = torch.from_numpy(old_coordinates)
                 atoms.set_calculator(self.calculator)