fix bugs of ase calculator and add tests

setup.py

@@ -104,7 +104,7 @@
     cmake_source_dir="source",
     cmake_minimum_required_version="3.0",
     extras_require={
-        "test": ["dpdata>=0.1.9", "pytest", "pytest-cov", "pytest-sugar"],
+        "test": ["dpdata>=0.1.9", "ase", "pytest", "pytest-cov", "pytest-sugar"],
         "docs": ["sphinx", "recommonmark", "sphinx_rtd_theme"],
         **extras_require,
     },

source/tests/test_deeppot_a.py

@@ -324,4 +324,19 @@ def test_1frame_atm(self):
         for ii in range(nframes, 9):
             self.assertAlmostEqual(vv.reshape([-1])[ii], expected_sv.reshape([-1])[ii], places = default_places)
 
+    def test_ase(self):
+        from ase import Atoms
+        from deepmd.calculator import DP
+        water = Atoms('OHHOHH',
+                    positions=self.coords.reshape((-1,3)),
+                    cell=self.box.reshape((3,3)),
+                    calculator=DP("deeppot.pb"))
+        ee = water.get_potential_energy()
+        ff = water.get_forces()
+        nframes = 1
+        for ii in range(ff.size):
+            self.assertAlmostEqual(ff.reshape([-1])[ii], self.expected_f.reshape([-1])[ii], places = default_places)
+        expected_se = np.sum(self.expected_e.reshape([nframes, -1]), axis = 1)
+        for ii in range(nframes):
+            self.assertAlmostEqual(ee.reshape([-1])[ii], expected_se.reshape([-1])[ii], places = default_places)
 

source/train/calculator.py

@@ -1,13 +1,12 @@
 """ASE calculator interface module."""
 
 from typing import TYPE_CHECKING, Dict, List, Optional, Union
+from pathlib import Path
 
 from deepmd import DeepPotential
 from ase.calculators.calculator import Calculator, all_changes
 
 if TYPE_CHECKING:
-    from pathlib import Path
-
     from ase import Atoms
 
 __all__ = ["DP"]
@@ -62,7 +61,7 @@ def __init__(
         **kwargs
     ) -> None:
         Calculator.__init__(self, label=label, **kwargs)
-        self.dp = DeepPot(str(Path(model).resolve()))
+        self.dp = DeepPotential(str(Path(model).resolve()))
         if type_dict:
             self.type_dict = type_dict
         else: