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

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deepmodeling · Dec 4, 2024 · b697ac0 · b697ac0
1 parent d91e2ed
commit b697ac0
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Showing 4 changed files with 44 additions and 14 deletions.
diff --git a/dpgen/auto_test/Gamma.py b/dpgen/auto_test/Gamma.py
@@ -474,7 +474,7 @@ def _compute_lower(self, output_file, all_tasks, all_res):
                 miller_index = loadfn(os.path.join(ii, "miller.json"))
                 ptr_data += (
                     "%-25s     %7.2f   %7.3f    %8.3f %8.3f\n"  # noqa: UP031
-                    % (  
+                    % (
                         str(miller_index) + "-" + structure_dir + ":",
                         int(ii[-4:]) / self.n_steps,
                         sfe,

diff --git a/tests/generator/test_make_fp.py b/tests/generator/test_make_fp.py
@@ -263,12 +263,15 @@ def _make_fake_md(idx, md_descript, atom_types, type_map, ele_temp=None):
             sys.data["coords"] = coords
             sys.data["cells"] = cells
             task_dir = os.path.join(
-                "iter.%06d" % idx, "01.model_devi", "task.%03d.%06d" % (sidx, midx)  # noqa: UP031  # noqa: UP031
+                "iter.%06d" % idx,
+                "01.model_devi",
+                "task.%03d.%06d" % (sidx, midx),  # noqa: UP031  # noqa: UP031
             )
             os.makedirs(os.path.join(task_dir, "traj"), exist_ok=True)
             for ii in range(nframes):
                 _write_lammps_dump(
-                    sys, os.path.join(task_dir, "traj", "%d.lammpstrj" % ii)  # noqa: UP031
+                    sys,
+                    os.path.join(task_dir, "traj", "%d.lammpstrj" % ii),  # noqa: UP031
                 )
             md_out = np.zeros([nframes, 7])
             md_out[:, 0] = np.arange(nframes)
@@ -301,7 +304,9 @@ def _make_fake_md_merge_traj(idx, md_descript, atom_types, type_map, ele_temp=No
             sys.data["coords"] = coords
             sys.data["cells"] = cells
             task_dir = os.path.join(
-                "iter.%06d" % idx, "01.model_devi", "task.%03d.%06d" % (sidx, midx)  # noqa: UP031  # noqa: UP031
+                "iter.%06d" % idx,
+                "01.model_devi",
+                "task.%03d.%06d" % (sidx, midx),  # noqa: UP031  # noqa: UP031
             )
             cwd = os.getcwd()
             os.makedirs(task_dir, exist_ok=True)
@@ -344,7 +349,9 @@ def _check_poscars(testCase, idx, fp_task_max, type_map):
         for tt, ff in zip(md_task, f_idx):
             traj_file = os.path.join(tt, "traj", "%d.lammpstrj" % int(ff))  # noqa: UP031
             poscar_file = os.path.join(
-                fp_path, "task.%03d.%06d" % (int(sidx), cc), "POSCAR"  # noqa: UP031
+                fp_path,
+                "task.%03d.%06d" % (int(sidx), cc),
+                "POSCAR",  # noqa: UP031
             )
             cc += 1
             sys0 = dpdata.System(traj_file, fmt="lammps/dump", type_map=type_map)
@@ -373,7 +380,9 @@ def _check_poscars_merge_traj(testCase, idx, fp_task_max, type_map):
         for tt, ff in zip(md_task, f_idx):
             traj_file = os.path.join(tt, "all.lammpstrj")
             poscar_file = os.path.join(
-                fp_path, "task.%03d.%06d" % (int(sidx), cc), "POSCAR"  # noqa: UP031
+                fp_path,
+                "task.%03d.%06d" % (int(sidx), cc),
+                "POSCAR",  # noqa: UP031
             )
             cc += 1
             sys0 = dpdata.System(traj_file, fmt="lammps/dump", type_map=type_map)
@@ -840,7 +849,9 @@ def test_make_fp_amber_diff(self):
             jdata = json.load(fp)
         jdata["mdin_prefix"] = os.path.abspath(jdata["mdin_prefix"])
         task_dir = os.path.join(
-            "iter.%06d" % 0, "01.model_devi", "task.%03d.%06d" % (0, 0)  # noqa: UP031  # noqa: UP031
+            "iter.%06d" % 0,
+            "01.model_devi",
+            "task.%03d.%06d" % (0, 0),  # noqa: UP031  # noqa: UP031
         )
         os.makedirs(task_dir, exist_ok=True)
         with open(os.path.join(task_dir, "rc.mdout"), "w") as f:
@@ -1369,7 +1380,9 @@ def test_make_fp_custom(self):
             for cc, (tt, ff) in enumerate(zip(md_task, f_idx)):
                 traj_file = os.path.join(tt, "traj", "%d.lammpstrj" % int(ff))  # noqa: UP031
                 input_file = os.path.join(
-                    fp_path, "task.%03d.%06d" % (int(sidx), cc), input_fn  # noqa: UP031
+                    fp_path,
+                    "task.%03d.%06d" % (int(sidx), cc),
+                    input_fn,  # noqa: UP031
                 )
                 system1 = dpdata.System(traj_file, "lammps/dump", type_map=type_map)
                 system2 = dpdata.System(input_file, input_fmt, type_map=type_map)

diff --git a/tests/generator/test_make_md.py b/tests/generator/test_make_md.py
@@ -47,7 +47,8 @@ def _make_fake_models(idx, numb_models):
             fp.write(str(ii))
         if not os.path.isfile("graph.%03d.pb" % ii):  # noqa: UP031
             os.symlink(
-                os.path.join("%03d" % ii, "forzen_model.pb"), "graph.%03d.pb" % ii  # noqa: UP031  # noqa: UP031
+                os.path.join("%03d" % ii, "forzen_model.pb"),
+                "graph.%03d.pb" % ii,  # noqa: UP031  # noqa: UP031
             )
     os.chdir(pwd)
 
@@ -697,7 +698,10 @@ def test_restart_from_iter(self):
         restart_text = "This is the fake restart file to test `restart_from_iter`"
         with open(
             os.path.join(
-                "iter.%06d" % 0, "01.model_devi", "task.000.000000", "rc.rst7"  # noqa: UP031
+                "iter.%06d" % 0,
+                "01.model_devi",
+                "task.000.000000",
+                "rc.rst7",  # noqa: UP031
             ),
             "w",
         ) as fw:
@@ -708,7 +712,10 @@ def test_restart_from_iter(self):
         self._check_input(1)
         with open(
             os.path.join(
-                "iter.%06d" % 1, "01.model_devi", "task.000.000000", "init.rst7"  # noqa: UP031
+                "iter.%06d" % 1,
+                "01.model_devi",
+                "task.000.000000",
+                "init.rst7",  # noqa: UP031
             )
         ) as f:
             assert f.read() == restart_text

diff --git a/tests/generator/test_make_train.py b/tests/generator/test_make_train.py
@@ -204,7 +204,9 @@ def _check_model_inputs_v1(testCase, iter_idx, jdata, reuse=False):
 def _make_fake_fp(iter_idx, sys_idx, nframes):
     for ii in range(nframes):
         dirname = os.path.join(
-            "iter.%06d" % iter_idx, "02.fp", "task.%03d.%06d" % (sys_idx, ii)  # noqa: UP031  # noqa: UP031
+            "iter.%06d" % iter_idx,
+            "02.fp",
+            "task.%03d.%06d" % (sys_idx, ii),  # noqa: UP031  # noqa: UP031
         )
         os.makedirs(dirname, exist_ok=True)
     dirname = os.path.join("iter.%06d" % iter_idx, "02.fp", "data.%03d" % sys_idx)  # noqa: UP031  # noqa: UP031
@@ -543,7 +545,11 @@ def test_training_finetune_model(self):
             self.assertTrue(
                 os.path.isfile(
                     os.path.join(
-                        "iter.000000", "00.train", "%03d" % ii, "old", "init.pb"  # noqa: UP031
+                        "iter.000000",
+                        "00.train",
+                        "%03d" % ii,
+                        "old",
+                        "init.pb",  # noqa: UP031
                     )
                 )
             )
@@ -594,7 +600,11 @@ def test_training_init_frozen_model(self):
             self.assertTrue(
                 os.path.isfile(
                     os.path.join(
-                        "iter.000000", "00.train", "%03d" % ii, "old", "init.pb"  # noqa: UP031
+                        "iter.000000",
+                        "00.train",
+                        "%03d" % ii,
+                        "old",
+                        "init.pb",  # noqa: UP031
                     )
                 )
             )