input order of env_mat changed to be consistent with descriptor (#3125)

Co-authored-by: Han Wang <[email protected]>

Author: wanghan-iapcm

deepmd_utils/model_format/env_mat.py

@@ -68,9 +68,9 @@ def __init__(
 
     def call(
         self,
-        nlist: np.ndarray,
         coord_ext: np.ndarray,
         atype_ext: np.ndarray,
+        nlist: np.ndarray,
         davg: Optional[np.ndarray] = None,
         dstd: Optional[np.ndarray] = None,
     ) -> Union[np.ndarray, np.ndarray]:

deepmd_utils/model_format/se_e2_a.py

@@ -137,7 +137,7 @@ def call(
             The descriptor. shape: nf x nloc x ng x axis_neuron
         """
         # nf x nloc x nnei x 4
-        rr, ww = self.env_mat.call(nlist, coord_ext, atype_ext, self.davg, self.dstd)
+        rr, ww = self.env_mat.call(coord_ext, atype_ext, nlist, self.davg, self.dstd)
         nf, nloc, nnei, _ = rr.shape
         sec = np.append([0], np.cumsum(self.sel))
 

source/tests/test_model_format_utils.py

@@ -192,8 +192,8 @@ def test_self_consistency(
         dstd = 0.1 + np.abs(dstd)
         em0 = EnvMat(self.rcut, self.rcut_smth)
         em1 = EnvMat.deserialize(em0.serialize())
-        mm0, ww0 = em0.call(self.nlist, self.coord_ext, self.atype_ext, davg, dstd)
-        mm1, ww1 = em1.call(self.nlist, self.coord_ext, self.atype_ext, davg, dstd)
+        mm0, ww0 = em0.call(self.coord_ext, self.atype_ext, self.nlist, davg, dstd)
+        mm1, ww1 = em1.call(self.coord_ext, self.atype_ext, self.nlist, davg, dstd)
         np.testing.assert_allclose(mm0, mm1)
         np.testing.assert_allclose(ww0, ww1)