From e14dd99f304b7ae4d235755cf0eb0811d0d5759a Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Tue, 7 Mar 2023 02:27:30 +0000
Subject: [PATCH 1/2] [pre-commit.ci] pre-commit autoupdate
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

updates:
- [github.com/psf/black: 22.12.0 → 23.1.0](https://github.com/psf/black/compare/22.12.0...23.1.0)
---
 .pre-commit-config.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 30c86388a..fd10628c3 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -18,7 +18,7 @@ repos:
     -   id: check-toml
 # Python
 -   repo: https://github.com/psf/black
-    rev: 22.12.0
+    rev: 23.1.0
     hooks:
     -   id: black-jupyter
 -   repo: https://github.com/PyCQA/isort

From d16b673d37869afbdaca78941599d3b8f45082bc Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Tue, 7 Mar 2023 02:27:50 +0000
Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 dpdata/bond_order_system.py           | 2 +-
 dpdata/cli.py                         | 2 +-
 dpdata/cp2k/cell.py                   | 2 +-
 dpdata/cp2k/output.py                 | 6 +++---
 dpdata/fhi_aims/output.py             | 2 --
 dpdata/plugins/3dmol.py               | 2 +-
 dpdata/plugins/ase.py                 | 2 +-
 dpdata/plugins/deepmd.py              | 6 +++---
 dpdata/siesta/aiMD_output.py          | 1 +
 dpdata/system.py                      | 2 +-
 dpdata/xyz/quip_gap_xyz.py            | 2 +-
 tests/test_cp2k_aimd_output.py        | 6 +++---
 tests/test_pwmat_mlmd.py              | 1 -
 tests/test_vasp_unconverged_outcar.py | 1 -
 14 files changed, 17 insertions(+), 20 deletions(-)

diff --git a/dpdata/bond_order_system.py b/dpdata/bond_order_system.py
index 124a6faa5..55ec0fe28 100644
--- a/dpdata/bond_order_system.py
+++ b/dpdata/bond_order_system.py
@@ -1,4 +1,4 @@
-#%%
+# %%
 # Bond Order System
 from copy import deepcopy
 
diff --git a/dpdata/cli.py b/dpdata/cli.py
index c80de99c2..6bf7e5713 100644
--- a/dpdata/cli.py
+++ b/dpdata/cli.py
@@ -65,7 +65,7 @@ def convert(
     no_labeled: bool = False,
     multi: bool = False,
     type_map: Optional[list] = None,
-    **kwargs
+    **kwargs,
 ):
     """Convert files from one format to another one.
 
diff --git a/dpdata/cp2k/cell.py b/dpdata/cp2k/cell.py
index 33e566371..0cd6151e3 100644
--- a/dpdata/cp2k/cell.py
+++ b/dpdata/cp2k/cell.py
@@ -1,4 +1,4 @@
-#%%
+# %%
 import re
 from collections import OrderedDict
 
diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py
index f7b94f252..a29f4221f 100644
--- a/dpdata/cp2k/output.py
+++ b/dpdata/cp2k/output.py
@@ -1,4 +1,4 @@
-#%%
+# %%
 import re
 from collections import OrderedDict
 
@@ -13,7 +13,7 @@
 )
 from .cell import cell_to_low_triangle
 
-#%%
+# %%
 AU_TO_ANG = LengthConversion("bohr", "angstrom").value()
 AU_TO_EV = EnergyConversion("hartree", "eV").value()
 AU_TO_EV_EVERY_ANG = ForceConversion("hartree/bohr", "eV/angstrom").value()
@@ -370,7 +370,7 @@ def handle_single_xyz_frame(self, lines):
         return info_dict
 
 
-#%%
+# %%
 
 
 def get_frames(fname):
diff --git a/dpdata/fhi_aims/output.py b/dpdata/fhi_aims/output.py
index 9706b91a8..17526c182 100755
--- a/dpdata/fhi_aims/output.py
+++ b/dpdata/fhi_aims/output.py
@@ -14,7 +14,6 @@
 
 
 def get_info(lines, type_idx_zero=False):
-
     atom_types = []
     atom_names = []
     cell = []
@@ -159,7 +158,6 @@ def analyze_block(lines, first_blk=False, md=True):
         natom = 0
 
     if first_blk:
-
         if md:
             _tmp = re.findall(pos_patt_other, contents)[:]
             for ii in _tmp[slice(int(len(_tmp) / 2), len(_tmp))]:
diff --git a/dpdata/plugins/3dmol.py b/dpdata/plugins/3dmol.py
index 3b463abb3..68c3769b0 100644
--- a/dpdata/plugins/3dmol.py
+++ b/dpdata/plugins/3dmol.py
@@ -19,7 +19,7 @@ def to_system(
         f_idx: int = 0,
         size: Tuple[int] = (300, 300),
         style: dict = {"stick": {}, "sphere": {"radius": 0.4}},
-        **kwargs
+        **kwargs,
     ):
         """Show 3D structure of a frame in jupyter.
 
diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
index 9a626be8e..d6ed4f02a 100644
--- a/dpdata/plugins/ase.py
+++ b/dpdata/plugins/ase.py
@@ -106,7 +106,7 @@ def from_multi_systems(
         end: Optional[int] = None,
         step: Optional[int] = None,
         ase_fmt: Optional[str] = None,
-        **kwargs
+        **kwargs,
     ) -> "ase.Atoms":
         """Convert a ASE supported file to ASE Atoms.
 
diff --git a/dpdata/plugins/deepmd.py b/dpdata/plugins/deepmd.py
index 499e23b21..770d2f9ba 100644
--- a/dpdata/plugins/deepmd.py
+++ b/dpdata/plugins/deepmd.py
@@ -205,7 +205,7 @@ def from_system(
         self,
         file_name: Union[str, h5py.Group, h5py.File],
         type_map: Optional[List[str]] = None,
-        **kwargs
+        **kwargs,
     ) -> dict:
         """Convert HDF5 file to System data.
 
@@ -233,7 +233,7 @@ def from_labeled_system(
         self,
         file_name: Union[str, h5py.Group, h5py.File],
         type_map: Optional[List[str]] = None,
-        **kwargs
+        **kwargs,
     ) -> dict:
         """Convert HDF5 file to LabeledSystem data.
 
@@ -263,7 +263,7 @@ def to_system(
         file_name: Union[str, h5py.Group, h5py.File],
         set_size: int = 5000,
         comp_prec: np.dtype = np.float64,
-        **kwargs
+        **kwargs,
     ):
         """Convert System data to HDF5 file.
 
diff --git a/dpdata/siesta/aiMD_output.py b/dpdata/siesta/aiMD_output.py
index 32cb081fb..c76ff8895 100644
--- a/dpdata/siesta/aiMD_output.py
+++ b/dpdata/siesta/aiMD_output.py
@@ -5,6 +5,7 @@
 ev2ev = 1
 ang2ang = 1
 
+
 #############################read output#####################################
 def get_single_line_tail(fin, keyword, num=1):
     file = open(fin, "r")
diff --git a/dpdata/system.py b/dpdata/system.py
index 802b352c5..9d955a58d 100644
--- a/dpdata/system.py
+++ b/dpdata/system.py
@@ -1,4 +1,4 @@
-#%%
+# %%
 import glob
 import inspect
 import os
diff --git a/dpdata/xyz/quip_gap_xyz.py b/dpdata/xyz/quip_gap_xyz.py
index a0b9fd4a7..dceeade20 100644
--- a/dpdata/xyz/quip_gap_xyz.py
+++ b/dpdata/xyz/quip_gap_xyz.py
@@ -1,5 +1,5 @@
 #!/usr/bin/env python3
-#%%
+# %%
 import re
 from collections import OrderedDict
 
diff --git a/tests/test_cp2k_aimd_output.py b/tests/test_cp2k_aimd_output.py
index f87804267..34c139d31 100644
--- a/tests/test_cp2k_aimd_output.py
+++ b/tests/test_cp2k_aimd_output.py
@@ -1,4 +1,4 @@
-#%%
+# %%
 import os
 import unittest
 
@@ -7,7 +7,7 @@
 from context import dpdata
 
 
-#%%
+# %%
 class TestCp2kAimdOutput(unittest.TestCase, CompLabeledSys):
     def setUp(self):
         self.system_1 = dpdata.LabeledSystem("cp2k/aimd", fmt="cp2k/aimd_output")
@@ -51,7 +51,7 @@ def setUp(self):
     unittest.main()
 
 
-#%%
+# %%
 # print(1)
 # system_1 = dpda.La
 # system_1 = dpdata.LabeledSystem('cp2k/restart_aimd',fmt='cp2k/aimd_output', restart=True)
diff --git a/tests/test_pwmat_mlmd.py b/tests/test_pwmat_mlmd.py
index ae2d1334e..4a920c150 100644
--- a/tests/test_pwmat_mlmd.py
+++ b/tests/test_pwmat_mlmd.py
@@ -13,7 +13,6 @@ def setUp(self):
         )
 
     def test_mlmd(self):
-
         self.assertEqual(self.LabeledSystem1["energies"], -0.2197270691e03)
         self.assertEqual(self.LabeledSystem1.get_nframes(), 1)
         self.assertEqual(self.LabeledSystem1.get_natoms(), 5)
diff --git a/tests/test_vasp_unconverged_outcar.py b/tests/test_vasp_unconverged_outcar.py
index 97318223c..4e48a71ab 100644
--- a/tests/test_vasp_unconverged_outcar.py
+++ b/tests/test_vasp_unconverged_outcar.py
@@ -16,7 +16,6 @@ def setUp(self):
         )
 
     def test_unconverged(self):
-
         self.assertEqual(self.LabeledSystem1["energies"], -23.94708651)
         self.assertEqual(self.LabeledSystem1.get_nframes(), 1)
         self.assertEqual(self.LabeledSystem1.get_natoms(), 5)