[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

Author: pre-commit-ci[bot]

deepmd/tf/nvnmd/entrypoints/mapt.py

@@ -457,7 +457,9 @@ def run_u2s(self):
         keys = list(dic_ph.keys())
         vals = list(dic_ph.values())
 
-        u = N2 * np.reshape(np.arange(0, N + 1, dtype=GLOBAL_NP_FLOAT_PRECISION) / N, [-1, 1])
+        u = N2 * np.reshape(
+            np.arange(0, N + 1, dtype=GLOBAL_NP_FLOAT_PRECISION) / N, [-1, 1]
+        )
         res_lst = run_sess(sess, vals, feed_dict={dic_ph["u"]: u})
         res_dic = dict(zip(keys, res_lst))
 
@@ -563,7 +565,13 @@ def run_s2g(self):
         keys = list(dic_ph.keys())
         vals = list(dic_ph.values())
 
-        s = N2 * np.reshape(np.arange(0, N + 1, dtype=GLOBAL_NP_FLOAT_PRECISION) / N, [-1, 1]) + smin_
+        s = (
+            N2
+            * np.reshape(
+                np.arange(0, N + 1, dtype=GLOBAL_NP_FLOAT_PRECISION) / N, [-1, 1]
+            )
+            + smin_
+        )
         res_lst = run_sess(sess, vals, feed_dict={dic_ph["s"]: s})
         res_dic = dict(zip(keys, res_lst))
 
@@ -602,7 +610,7 @@ def build_t2g(self):
         # type_embedding of i, j atoms -> two_side_type_embedding
         type_embedding = dic_ph["t_ebd"]
         padding_ntypes = type_embedding.shape[0]
-        type_embedding_nei = tf.tile( # pylint: disable=no-explicit-dtype
+        type_embedding_nei = tf.tile(  # pylint: disable=no-explicit-dtype
             tf.reshape(type_embedding, [1, padding_ntypes, -1]),
             [padding_ntypes, 1, 1],
         )  # (ntypes) * ntypes * Y

source/tests/tf/test_nvnmd_entrypoints.py

@@ -51,11 +51,15 @@ class TestNvnmdEntrypointsV0(tf.test.TestCase):
     def test_mapt_cnn_v0(self) -> None:
         config_file = str(tests_path / "nvnmd" / "ref" / "config_v0_cnn.npy")
         weight_file = str(tests_path / "nvnmd" / "ref" / "weight_v0_cnn.npy")
-        output_filename = f'{tests_path}/nvnmd/out/map_v0_cnn.npy'
-        parts = [f'{tests_path}/nvnmd/out/map_v0_cnn_part_1.npy', f'{tests_path}/nvnmd/out/map_v0_cnn_part_2.npy', f'{tests_path}/nvnmd/out/map_v0_cnn_part_3.npy']
-        with open(output_filename, 'wb') as output_file:
+        output_filename = f"{tests_path}/nvnmd/out/map_v0_cnn.npy"
+        parts = [
+            f"{tests_path}/nvnmd/out/map_v0_cnn_part_1.npy",
+            f"{tests_path}/nvnmd/out/map_v0_cnn_part_2.npy",
+            f"{tests_path}/nvnmd/out/map_v0_cnn_part_3.npy",
+        ]
+        with open(output_filename, "wb") as output_file:
             for part_filename in parts:
-                with open(part_filename, 'rb') as part_file:
+                with open(part_filename, "rb") as part_file:
                     output_file.write(part_file.read())
         map_file = str(tests_path / "nvnmd" / "out" / "map_v0_cnn.npy")
         # mapt
@@ -528,11 +532,14 @@ class TestNvnmdEntrypointsV1(tf.test.TestCase):
     def test_mapt_cnn_v1(self) -> None:
         config_file = str(tests_path / "nvnmd" / "ref" / "config_v1_cnn.npy")
         weight_file = str(tests_path / "nvnmd" / "ref" / "weight_v1_cnn.npy")
-        output_filename = f'{tests_path}/nvnmd/out/map_v1_cnn.npy'
-        parts = [f'{tests_path}/nvnmd/out/map_v1_cnn_part_1.npy', f'{tests_path}/nvnmd/out/map_v1_cnn_part_2.npy']
-        with open(output_filename, 'wb') as output_file:
+        output_filename = f"{tests_path}/nvnmd/out/map_v1_cnn.npy"
+        parts = [
+            f"{tests_path}/nvnmd/out/map_v1_cnn_part_1.npy",
+            f"{tests_path}/nvnmd/out/map_v1_cnn_part_2.npy",
+        ]
+        with open(output_filename, "wb") as output_file:
             for part_filename in parts:
-                with open(part_filename, 'rb') as part_file:
+                with open(part_filename, "rb") as part_file:
                     output_file.write(part_file.read())
         map_file = str(tests_path / "nvnmd" / "out" / "map_v1_cnn.npy")
         # mapt