[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -30,7 +30,7 @@ repos:
       exclude: ^source/3rdparty
 -   repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.2.1
+    rev: v0.2.2
     hooks:
     - id: ruff
       args: ["--fix"]
@@ -75,7 +75,7 @@ repos:
     #- id: cmake-lint
 # license header
 - repo: https://github.com/Lucas-C/pre-commit-hooks
-  rev: v1.5.4
+  rev: v1.5.5
   hooks:
     # C++, js
     -   id: insert-license

source/tests/common/dpmodel/test_neighbor_stat.py

@@ -16,11 +16,11 @@ def gen_sys(nframes):
     X, Y, Z = np.mgrid[0:2:3j, 0:2:3j, 0:2:3j]
     positions = np.vstack([X.ravel(), Y.ravel(), Z.ravel()]).T  # + 0.1
     data["coords"] = np.repeat(positions[np.newaxis, :, :], nframes, axis=0)
-    data["forces"] = np.random.random([nframes, natoms, 3])
+    data["forces"] = np.random.default_rng().random([nframes, natoms, 3])
     data["cells"] = np.array([3.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 3.0]).reshape(
         1, 3, 3
     )
-    data["energies"] = np.random.random([nframes, 1])
+    data["energies"] = np.random.default_rng().random([nframes, 1])
     data["atom_names"] = ["TYPE"]
     data["atom_numbs"] = [27]
     data["atom_types"] = np.repeat(0, 27)

source/tests/pt/model/test_force_grad.py

@@ -89,7 +89,7 @@ def test_force_grad(self, threshold=1e-2, delta0=1e-6, seed=20):
         errors = np.zeros((self.dpdatasystem._natoms, 3))
         for atom_index in range(self.dpdatasystem._natoms):
             for axis_index in range(3):
-                delta = np.random.random() * delta0
+                delta = np.random.default_rng().random() * delta0
                 disturb_batch = self.dpdatasystem.get_disturb(
                     self.batch_index, atom_index, axis_index, delta
                 )

source/tests/pt/test_neighbor_stat.py

@@ -16,11 +16,11 @@ def gen_sys(nframes):
     X, Y, Z = np.mgrid[0:2:3j, 0:2:3j, 0:2:3j]
     positions = np.vstack([X.ravel(), Y.ravel(), Z.ravel()]).T  # + 0.1
     data["coords"] = np.repeat(positions[np.newaxis, :, :], nframes, axis=0)
-    data["forces"] = np.random.random([nframes, natoms, 3])
+    data["forces"] = np.random.default_rng().random([nframes, natoms, 3])
     data["cells"] = np.array([3.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 3.0]).reshape(
         1, 3, 3
     )
-    data["energies"] = np.random.random([nframes, 1])
+    data["energies"] = np.random.default_rng().random([nframes, 1])
     data["atom_names"] = ["TYPE"]
     data["atom_numbs"] = [27]
     data["atom_types"] = np.repeat(0, 27)

source/tests/tf/test_data_modifier_shuffle.py

@@ -105,8 +105,10 @@ def _setUp_data(self):
         self.nsel = 0
         for ii in self.sel_type:
             self.nsel += np.sum(self.atom_types0 == ii)
-        self.coords0 = np.random.random([self.nframes, self.natoms * 3]) * scale
-        self.dipoles0 = np.random.random([self.nframes, self.nsel * 3])
+        self.coords0 = (
+            np.random.default_rng().random([self.nframes, self.natoms * 3]) * scale
+        )
+        self.dipoles0 = np.random.default_rng().random([self.nframes, self.nsel * 3])
         self.box0 = np.reshape(np.eye(3) * scale, [-1, 9])
         self.box0 = np.tile(self.box0, [self.nframes, 1])
         self._write_sys_data(

source/tests/tf/test_deepmd_data.py

@@ -37,13 +37,13 @@ def setUp(self):
         self.natoms = 6
         # coord
         path = os.path.join(self.data_name, "set.foo", "coord.npy")
-        self.coord = np.random.random([self.nframes, self.natoms, 3])
+        self.coord = np.random.default_rng().random([self.nframes, self.natoms, 3])
         np.save(path, np.reshape(self.coord, [self.nframes, -1]))
         self.coord = self.coord[:, [0, 3, 1, 2, 4, 5], :]
         self.coord = self.coord.reshape([self.nframes, -1])
         # box
         path = os.path.join(self.data_name, "set.foo", "box.npy")
-        self.box = np.random.random([self.nframes, 9])
+        self.box = np.random.default_rng().random([self.nframes, 9])
         np.save(path, self.box)
         # value
         path = os.path.join(self.data_name, "set.foo", "value_1.npy")
@@ -93,49 +93,51 @@ def setUp(self):
         self.natoms = 2
         # coord
         path = os.path.join(self.data_name, "set.foo", "coord.npy")
-        self.coord = np.random.random([self.nframes, self.natoms, 3])
+        self.coord = np.random.default_rng().random([self.nframes, self.natoms, 3])
         np.save(path, np.reshape(self.coord, [self.nframes, -1]))
         self.coord = self.coord[:, [1, 0], :]
         self.coord = self.coord.reshape([self.nframes, -1])
         # coord bar
         path = os.path.join(self.data_name, "set.bar", "coord.npy")
-        self.coord_bar = np.random.random([self.nframes, 3 * self.natoms])
+        self.coord_bar = np.random.default_rng().random([self.nframes, 3 * self.natoms])
         np.save(path, self.coord_bar)
         self.coord_bar = self.coord_bar.reshape([self.nframes, self.natoms, 3])
         self.coord_bar = self.coord_bar[:, [1, 0], :]
         self.coord_bar = self.coord_bar.reshape([self.nframes, -1])
         # coord tar
         path = os.path.join(self.data_name, "set.tar", "coord.npy")
-        self.coord_tar = np.random.random([2, 3 * self.natoms])
+        self.coord_tar = np.random.default_rng().random([2, 3 * self.natoms])
         np.save(path, self.coord_tar)
         self.coord_tar = self.coord_tar.reshape([2, self.natoms, 3])
         self.coord_tar = self.coord_tar[:, [1, 0], :]
         self.coord_tar = self.coord_tar.reshape([2, -1])
         # box
         path = os.path.join(self.data_name, "set.foo", "box.npy")
-        self.box = np.random.random([self.nframes, 9])
+        self.box = np.random.default_rng().random([self.nframes, 9])
         np.save(path, self.box)
         # box bar
         path = os.path.join(self.data_name, "set.bar", "box.npy")
-        self.box_bar = np.random.random([self.nframes, 9])
+        self.box_bar = np.random.default_rng().random([self.nframes, 9])
         np.save(path, self.box_bar)
         # box tar
         path = os.path.join(self.data_name, "set.tar", "box.npy")
-        self.box_tar = np.random.random([2, 9])
+        self.box_tar = np.random.default_rng().random([2, 9])
         np.save(path, self.box_tar)
         # t a
         path = os.path.join(self.data_name, "set.foo", "test_atomic.npy")
-        self.test_atomic = np.random.random([self.nframes, self.natoms, 7])
+        self.test_atomic = np.random.default_rng().random(
+            [self.nframes, self.natoms, 7]
+        )
         self.redu_atomic = np.sum(self.test_atomic, axis=1)
         np.save(path, np.reshape(self.test_atomic, [self.nframes, -1]))
         self.test_atomic = self.test_atomic[:, [1, 0], :]
         self.test_atomic = self.test_atomic.reshape([self.nframes, -1])
         # t f
         path = os.path.join(self.data_name, "set.foo", "test_frame.npy")
-        self.test_frame = np.random.random([self.nframes, 5])
+        self.test_frame = np.random.default_rng().random([self.nframes, 5])
         np.save(path, self.test_frame)
         path = os.path.join(self.data_name, "set.bar", "test_frame.npy")
-        self.test_frame_bar = np.random.random([self.nframes, 5])
+        self.test_frame_bar = np.random.default_rng().random([self.nframes, 5])
         np.save(path, self.test_frame_bar)
         # t n
         self.test_null = np.zeros([self.nframes, 2 * self.natoms])

source/tests/tf/test_deepmd_data_sys.py

@@ -40,13 +40,15 @@ def setUp(self):
                 set_name = os.path.join(sys_name, "set.%03d" % jj)
                 os.makedirs(set_name, exist_ok=True)
                 path = os.path.join(set_name, "coord.npy")
-                val = np.random.random([self.nframes[ii] + jj, self.natoms[ii] * 3])
+                val = np.random.default_rng().random(
+                    [self.nframes[ii] + jj, self.natoms[ii] * 3]
+                )
                 np.save(path, val)
                 path = os.path.join(set_name, "box.npy")
-                val = np.random.random([self.nframes[ii] + jj, 9]) * 10
+                val = np.random.default_rng().random([self.nframes[ii] + jj, 9]) * 10
                 np.save(path, val)
                 path = os.path.join(set_name, "test.npy")
-                val = np.random.random(
+                val = np.random.default_rng().random(
                     [self.nframes[ii] + jj, self.natoms[ii] * self.test_ndof]
                 )
                 np.save(path, val)

source/tests/tf/test_descrpt_sea_ef_rot.py

@@ -97,7 +97,7 @@ def build_efv(self, dcoord, dbox, dtype, tnatoms, name, op, reuse=None):
         return energy, force, virial, atom_ener, atom_vir
 
     def make_test_data(self, nframes):
-        dcoord = np.random.random([nframes, self.natoms[0], 3])
+        dcoord = np.random.default_rng().random([nframes, self.natoms[0], 3])
         for ii in range(nframes):
             dcoord[ii, :, :] = dcoord[ii, :, :] - np.tile(
                 dcoord[ii, 0, :], [self.natoms[0], 1]
@@ -111,7 +111,7 @@ def make_test_data(self, nframes):
         np.random.shuffle(one_type)  # noqa: NPY002
         one_type = np.array(one_type, dtype=int).reshape([1, -1])
         dtype = np.tile(one_type, [nframes, 1])
-        defield = np.random.random(dcoord.shape)
+        defield = np.random.default_rng().random(dcoord.shape)
         return dcoord, dbox, dtype, defield
 
     def rotate_mat(self, axis_, theta):

source/tests/tf/test_ewald.py

@@ -38,16 +38,16 @@ def setUp(self):
             box = np.eye(3) * boxl
             box[1][1] += 1
             box[2][2] += 2
-            box += np.random.random([3, 3]) * box_pert
+            box += np.random.default_rng().random([3, 3]) * box_pert
             box = 0.5 * (box + box.T)
             self.dbox.append(box)
             # scaled
-            coord = np.random.random([self.natoms, 3])
+            coord = np.random.default_rng().random([self.natoms, 3])
             self.rcoord.append(coord)
             # real coords
             self.dcoord.append(np.matmul(coord, box))
             # charge
-            dcharge = np.random.random([self.natoms])
+            dcharge = np.random.default_rng().random([self.natoms])
             dcharge -= np.average(dcharge)
             assert np.abs(np.sum(self.dcharge) - 0) < 1e-12
             self.dcharge.append(dcharge)

source/tests/tf/test_gen_stat_data.py

@@ -25,10 +25,10 @@
 def gen_sys(nframes, atom_types):
     natoms = len(atom_types)
     data = {}
-    data["coords"] = np.random.random([nframes, natoms, 3])
-    data["forces"] = np.random.random([nframes, natoms, 3])
-    data["cells"] = np.random.random([nframes, 9])
-    data["energies"] = np.random.random([nframes, 1])
+    data["coords"] = np.random.default_rng().random([nframes, natoms, 3])
+    data["forces"] = np.random.default_rng().random([nframes, natoms, 3])
+    data["cells"] = np.random.default_rng().random([nframes, 9])
+    data["energies"] = np.random.default_rng().random([nframes, 1])
     types = list(set(atom_types))
     types.sort()
     data["atom_names"] = []

source/tests/tf/test_neighbor_stat.py

@@ -16,11 +16,11 @@ def gen_sys(nframes):
     X, Y, Z = np.mgrid[0:2:3j, 0:2:3j, 0:2:3j]
     positions = np.vstack([X.ravel(), Y.ravel(), Z.ravel()]).T  # + 0.1
     data["coords"] = np.repeat(positions[np.newaxis, :, :], nframes, axis=0)
-    data["forces"] = np.random.random([nframes, natoms, 3])
+    data["forces"] = np.random.default_rng().random([nframes, natoms, 3])
     data["cells"] = np.array([3.0, 0.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 3.0]).reshape(
         1, 3, 3
     )
-    data["energies"] = np.random.random([nframes, 1])
+    data["energies"] = np.random.default_rng().random([nframes, 1])
     data["atom_names"] = ["TYPE"]
     data["atom_numbs"] = [27]
     data["atom_types"] = np.repeat(0, 27)