[pre-commit.ci] pre-commit autoupdate

.pre-commit-config.yaml

@@ -28,7 +28,7 @@ repos:
 
 # Python
 -   repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.8.4
+    rev: v0.9.1
     hooks:
     - id: ruff
       args: ["--fix"]

dpgen/auto_test/lib/abacus.py

@@ -161,25 +161,25 @@ def poscar2stru(poscar, inter_param, stru="STRU"):
     else:
         atom_mass_dict = inter_param["atom_masses"]
     for atom in stru_data["atom_names"]:
-        assert (
-            atom in atom_mass_dict
-        ), f"the mass of {atom} is not defined in interaction:atom_masses"
+        assert atom in atom_mass_dict, (
+            f"the mass of {atom} is not defined in interaction:atom_masses"
+        )
         atom_mass.append(atom_mass_dict[atom])
 
     if "potcars" in inter_param:
         pseudo = []
         for atom in stru_data["atom_names"]:
-            assert (
-                atom in inter_param["potcars"]
-            ), f"the pseudopotential of {atom} is not defined in interaction:potcars"
+            assert atom in inter_param["potcars"], (
+                f"the pseudopotential of {atom} is not defined in interaction:potcars"
+            )
             pseudo.append("./pp_orb/" + inter_param["potcars"][atom].split("/")[-1])
 
     if "orb_files" in inter_param:
         orb = []
         for atom in stru_data["atom_names"]:
-            assert (
-                atom in inter_param["orb_files"]
-            ), f"orbital file of {atom} is not defined in interaction:orb_files"
+            assert atom in inter_param["orb_files"], (
+                f"orbital file of {atom} is not defined in interaction:orb_files"
+            )
             orb.append("./pp_orb/" + inter_param["orb_files"][atom].split("/")[-1])
 
     if "deepks_desc" in inter_param:

dpgen/auto_test/reproduce.py

@@ -34,9 +34,9 @@
     init_data_task_todo = glob.glob(
         os.path.join(init_data_path_todo, "task.[0-9]*[0-9]")
     )
-    assert (
-        len(init_data_task_todo) > 0
-    ), "There is no task in previous calculations path"
+    assert len(init_data_task_todo) > 0, (
+        "There is no task in previous calculations path"
+    )
     init_data_task_todo.sort()
 
     task_list = []
@@ -122,9 +122,9 @@
     init_data_task_todo = glob.glob(
         os.path.join(init_data_path_todo, "task.[0-9]*[0-9]")
     )
-    assert (
-        len(init_data_task_todo) > 0
-    ), "There is no task in previous calculations path"
+    assert len(init_data_task_todo) > 0, (
+        "There is no task in previous calculations path"
+    )
     init_data_task_todo.sort()
 
     idid = 0

dpgen/data/gen.py

@@ -584,9 +584,9 @@
                     raise RuntimeError("Cannot find any k-points information.")
                 else:
                     relax_kpt_path = jdata["relax_kpt"]
-                    assert os.path.isfile(
-                        relax_kpt_path
-                    ), f"file {relax_kpt_path} should exists"
+                    assert os.path.isfile(relax_kpt_path), (
+                        f"file {relax_kpt_path} should exists"
+                    )
             else:
                 gamma_param = {"k_points": [1, 1, 1, 0, 0, 0]}
                 ret_kpt = make_abacus_scf_kpt(gamma_param)
@@ -595,9 +595,9 @@
                 raise RuntimeError("Cannot find any k-points information.")
             else:
                 relax_kpt_path = jdata["relax_kpt"]
-                assert os.path.isfile(
-                    relax_kpt_path
-                ), f"file {relax_kpt_path} should exists"
+                assert os.path.isfile(relax_kpt_path), (
+                    f"file {relax_kpt_path} should exists"
+                )
 
     out_dir = jdata["out_dir"]
     cwd = os.getcwd()
@@ -779,10 +779,10 @@
             ### Loop over each perturbation
             for kk in range(pert_numb):
                 if fp_style == "vasp":
-                    pos_in = f"POSCAR{kk+1}.vasp"
+                    pos_in = f"POSCAR{kk + 1}.vasp"
                 elif fp_style == "abacus":
-                    pos_in = f"STRU{kk+1}.abacus"
-                dir_out = f"{kk+1:06d}"
+                    pos_in = f"STRU{kk + 1}.abacus"
+                dir_out = f"{kk + 1:06d}"
                 create_path(dir_out)
                 if fp_style == "vasp":
                     pos_out = os.path.join(dir_out, "POSCAR")
@@ -814,7 +814,7 @@
                 pos_in = "POSCAR"
             elif fp_style == "abacus":
                 pos_in = "STRU"
-            dir_out = f"{kk+1:06d}"
+            dir_out = f"{kk + 1:06d}"
             create_path(dir_out)
             if fp_style == "vasp":
                 pos_out = os.path.join(dir_out, "POSCAR")
@@ -928,9 +928,9 @@
                     raise RuntimeError("Cannot find any k-points information.")
                 else:
                     md_kpt_path = jdata["md_kpt"]
-                    assert os.path.isfile(
-                        md_kpt_path
-                    ), f"file {md_kpt_path} should exists"
+                    assert os.path.isfile(md_kpt_path), (
+                        f"file {md_kpt_path} should exists"
+                    )
             else:
                 ret_kpt = make_abacus_scf_kpt({"k_points": [1, 1, 1, 0, 0, 0]})
         else:

dpgen/data/surf.py

@@ -525,8 +525,8 @@ def pert_scaled(jdata):
                 poscar_elong(poscar_in, "POSCAR", ll)
                 sp.check_call(pert_cmd, shell=True)
                 for kk in range(pert_numb):
-                    pos_in = f"POSCAR{kk+1}.vasp"
-                    dir_out = f"{kk+1:06d}"
+                    pos_in = f"POSCAR{kk + 1}.vasp"
+                    dir_out = f"{kk + 1:06d}"
                     create_path(dir_out)
                     pos_out = os.path.join(dir_out, "POSCAR")
                     poscar_shuffle(pos_in, pos_out)
@@ -535,7 +535,7 @@ def pert_scaled(jdata):
                 ### Handle special case (unperturbed ?)
                 kk = -1
                 pos_in = "POSCAR"
-                dir_out = f"{kk+1:06d}"
+                dir_out = f"{kk + 1:06d}"
                 create_path(dir_out)
                 pos_out = os.path.join(dir_out, "POSCAR")
                 poscar_shuffle(pos_in, pos_out)

dpgen/generator/lib/abacus_scf.py

@@ -45,13 +45,12 @@ def make_abacus_scf_input(fp_params, extra_file_path=""):
                 fp_params["kspacing"] = [
                     float(i) for i in fp_params["kspacing"].split()
                 ]
-            assert (
-                len(fp_params["kspacing"])
-                in [
-                    1,
-                    3,
-                ]
-            ), "'kspacing' only accept a float, or a list of one or three float, or a string of one or three float"
+            assert len(fp_params["kspacing"]) in [
+                1,
+                3,
+            ], (
+                "'kspacing' only accept a float, or a list of one or three float, or a string of one or three float"
+            )
             ret += "kspacing "
             for ikspacing in fp_params["kspacing"]:
                 assert ikspacing >= 0, "'kspacing' should be non-negative."
@@ -78,9 +77,9 @@ def make_abacus_scf_input(fp_params, extra_file_path=""):
         elif key == "gamma_only":
             if isinstance(fp_params["gamma_only"], str):
                 fp_params["gamma_only"] = int(eval(fp_params["gamma_only"]))
-            assert (
-                fp_params["gamma_only"] == 0 or fp_params["gamma_only"] == 1
-            ), "'gamma_only' should be either 0 or 1."
+            assert fp_params["gamma_only"] == 0 or fp_params["gamma_only"] == 1, (
+                "'gamma_only' should be either 0 or 1."
+            )
             ret += "gamma_only %d\n" % fp_params["gamma_only"]  # noqa: UP031
         elif key == "mixing_type":
             assert fp_params["mixing_type"] in [
@@ -93,22 +92,22 @@ def make_abacus_scf_input(fp_params, extra_file_path=""):
             ret += "mixing_type {}\n".format(fp_params["mixing_type"])
         elif key == "mixing_beta":
             fp_params["mixing_beta"] = float(fp_params["mixing_beta"])
-            assert (
-                fp_params["mixing_beta"] >= 0 and fp_params["mixing_beta"] < 1
-            ), "'mixing_beta' should between 0 and 1."
+            assert fp_params["mixing_beta"] >= 0 and fp_params["mixing_beta"] < 1, (
+                "'mixing_beta' should between 0 and 1."
+            )
             ret += "mixing_beta {:f}\n".format(fp_params["mixing_beta"])
         elif key == "symmetry":
             if isinstance(fp_params["symmetry"], str):
                 fp_params["symmetry"] = int(eval(fp_params["symmetry"]))
-            assert (
-                fp_params["symmetry"] == 0 or fp_params["symmetry"] == 1
-            ), "'symmetry' should be either 0 or 1."
+            assert fp_params["symmetry"] == 0 or fp_params["symmetry"] == 1, (
+                "'symmetry' should be either 0 or 1."
+            )
             ret += "symmetry %d\n" % fp_params["symmetry"]  # noqa: UP031
         elif key == "nbands":
             fp_params["nbands"] = int(fp_params["nbands"])
-            assert fp_params["nbands"] > 0 and isinstance(
-                fp_params["nbands"], int
-            ), "'nbands' should be a positive integer."
+            assert fp_params["nbands"] > 0 and isinstance(fp_params["nbands"], int), (
+                "'nbands' should be a positive integer."
+            )
             ret += "nbands %d\n" % fp_params["nbands"]  # noqa: UP031
         elif key == "nspin":
             fp_params["nspin"] = int(fp_params["nspin"])
@@ -119,51 +118,49 @@ def make_abacus_scf_input(fp_params, extra_file_path=""):
             ), "'nspin' can anly take 1, 2 or 4"
             ret += "nspin %d\n" % fp_params["nspin"]  # noqa: UP031
         elif key == "ks_solver":
-            assert (
-                fp_params["ks_solver"]
-                in [
-                    "cg",
-                    "dav",
-                    "lapack",
-                    "genelpa",
-                    "hpseps",
-                    "scalapack_gvx",
-                ]
-            ), "'ks_sover' should in 'cgx', 'dav', 'lapack', 'genelpa', 'hpseps', 'scalapack_gvx'."
+            assert fp_params["ks_solver"] in [
+                "cg",
+                "dav",
+                "lapack",
+                "genelpa",
+                "hpseps",
+                "scalapack_gvx",
+            ], (
+                "'ks_sover' should in 'cgx', 'dav', 'lapack', 'genelpa', 'hpseps', 'scalapack_gvx'."
+            )
             ret += "ks_solver {}\n".format(fp_params["ks_solver"])
         elif key == "smearing_method":
-            assert (
-                fp_params["smearing_method"]
-                in [
-                    "gauss",
-                    "gaussian",
-                    "fd",
-                    "fixed",
-                    "mp",
-                    "mp2",
-                    "mv",
-                ]
-            ), "'smearing_method' should in 'gauss', 'gaussian', 'fd', 'fixed', 'mp', 'mp2', 'mv'. "
+            assert fp_params["smearing_method"] in [
+                "gauss",
+                "gaussian",
+                "fd",
+                "fixed",
+                "mp",
+                "mp2",
+                "mv",
+            ], (
+                "'smearing_method' should in 'gauss', 'gaussian', 'fd', 'fixed', 'mp', 'mp2', 'mv'. "
+            )
             ret += "smearing_method {}\n".format(fp_params["smearing_method"])
         elif key == "smearing_sigma":
             fp_params["smearing_sigma"] = float(fp_params["smearing_sigma"])
-            assert (
-                fp_params["smearing_sigma"] >= 0
-            ), "'smearing_sigma' should be non-negative."
+            assert fp_params["smearing_sigma"] >= 0, (
+                "'smearing_sigma' should be non-negative."
+            )
             ret += "smearing_sigma {:f}\n".format(fp_params["smearing_sigma"])
         elif key == "cal_force":
             if isinstance(fp_params["cal_force"], str):
                 fp_params["cal_force"] = int(eval(fp_params["cal_force"]))
-            assert (
-                fp_params["cal_force"] == 0 or fp_params["cal_force"] == 1
-            ), "'cal_force' should be either 0 or 1."
+            assert fp_params["cal_force"] == 0 or fp_params["cal_force"] == 1, (
+                "'cal_force' should be either 0 or 1."
+            )
             ret += "cal_force %d\n" % fp_params["cal_force"]  # noqa: UP031
         elif key == "cal_stress":
             if isinstance(fp_params["cal_stress"], str):
                 fp_params["cal_stress"] = int(eval(fp_params["cal_stress"]))
-            assert (
-                fp_params["cal_stress"] == 0 or fp_params["cal_stress"] == 1
-            ), "'cal_stress' should be either 0 or 1."
+            assert fp_params["cal_stress"] == 0 or fp_params["cal_stress"] == 1, (
+                "'cal_stress' should be either 0 or 1."
+            )
             ret += "cal_stress %d\n" % fp_params["cal_stress"]  # noqa: UP031
         # paras for deepks
         elif key == "deepks_out_labels":
@@ -180,16 +177,16 @@ def make_abacus_scf_input(fp_params, extra_file_path=""):
             fp_params["deepks_descriptor_lmax"] = int(
                 fp_params["deepks_descriptor_lmax"]
             )
-            assert (
-                fp_params["deepks_descriptor_lmax"] >= 0
-            ), "'deepks_descriptor_lmax' should be  a positive integer."
+            assert fp_params["deepks_descriptor_lmax"] >= 0, (
+                "'deepks_descriptor_lmax' should be  a positive integer."
+            )
             ret += "deepks_descriptor_lmax %d\n" % fp_params["deepks_descriptor_lmax"]  # noqa: UP031
         elif key == "deepks_scf":
             if isinstance(fp_params["deepks_scf"], str):
                 fp_params["deepks_scf"] = int(eval(fp_params["deepks_scf"]))
-            assert (
-                fp_params["deepks_scf"] == 0 or fp_params["deepks_scf"] == 1
-            ), "'deepks_scf' should be either 0 or 1."
+            assert fp_params["deepks_scf"] == 0 or fp_params["deepks_scf"] == 1, (
+                "'deepks_scf' should be either 0 or 1."
+            )
             ret += "deepks_scf %d\n" % fp_params["deepks_scf"]  # noqa: UP031
         elif key == "deepks_model":
             ret += "deepks_model {}\n".format(
@@ -228,9 +225,9 @@ def make_abacus_scf_stru(
 
     ret = "ATOMIC_SPECIES\n"
     for iatom in range(len(atom_names)):
-        assert (
-            atom_names[iatom] in type_map
-        ), f"element {atom_names[iatom]} is not defined in type_map"
+        assert atom_names[iatom] in type_map, (
+            f"element {atom_names[iatom]} is not defined in type_map"
+        )
         idx = type_map.index(atom_names[iatom])
         if "atom_masses" not in sys_data:
             ret += (

dpgen/generator/lib/calypso_run_opt.py

@@ -94,9 +94,9 @@
     try:
         f = open("input.dat")
     except Exception:
-        assert os.path.exists(
-            "../input.dat"
-        ), f" now we are in {os.getcwd()}, do not find ../input.dat"
+        assert os.path.exists("../input.dat"), (
+            f" now we are in {os.getcwd()}, do not find ../input.dat"
+        )
         f = open("../input.dat")
     lines = f.readlines()
     f.close()

dpgen/generator/lib/utils.py

@@ -102,9 +102,9 @@ def symlink_user_forward_files(mdata, task_type, work_path, task_format=None):
         task_format = {"train": "0*", "model_devi": "task.*", "fp": "task.*"}
         # "init_relax" : "sys-*", "init_md" : "sys-*/scale*/00*"
     for file in user_forward_files:
-        assert os.path.isfile(
-            file
-        ), f"user_forward_file {file} of {task_type} stage doesn't exist. "
+        assert os.path.isfile(file), (
+            f"user_forward_file {file} of {task_type} stage doesn't exist. "
+        )
         tasks = glob.glob(os.path.join(work_path, task_format[task_type]))
         for task in tasks:
             if os.path.isfile(os.path.join(task, os.path.basename(file))):