correct the position of import dpgen2, try to skip isort when the rel…

…ative order of import is critical

tests/conf/test_alloy_conf.py

@@ -20,6 +20,8 @@
     normalize,
 )
 
+# isort: on
+
 
 ofc0 = "\n1 atoms\n2 atom types\n   0.0000000000    2.0000000000 xlo xhi\n   0.0000000000    2.0000000000 ylo yhi\n   0.0000000000    2.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\nAtoms # atomic\n\n     1      1    0.0000000000    0.0000000000    0.0000000000\n"
 ofc1 = "\n1 atoms\n2 atom types\n   0.0000000000    3.0000000000 xlo xhi\n   0.0000000000    3.0000000000 ylo yhi\n   0.0000000000    3.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\nAtoms # atomic\n\n     1      2    0.0000000000    0.0000000000    0.0000000000\n"

tests/conf/test_file_conf.py

@@ -12,13 +12,15 @@
 import dpdata
 import numpy as np
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.conf.file_conf import (
     FileConfGenerator,
 )
 
-from .context import (
-    dpgen2,
-)
+# isort: on
 
 pos0 = textwrap.dedent(
     """POSCAR file written by OVITO

tests/conf/test_unit_cell.py

@@ -8,13 +8,15 @@
 
 import numpy as np
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.conf.unit_cells import (
     generate_unit_cell,
 )
 
-from .context import (
-    dpgen2,
-)
+# isort: on
 
 
 class TestGenerateUnitCell(unittest.TestCase):

tests/entrypoint/test_argparse.py

@@ -3,12 +3,18 @@
 import shutil
 import unittest
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.entrypoint.main import (
     main_parser,
     parse_args,
     workflow_subcommands,
 )
 
+# isort: off
+
 
 class ParserTest(unittest.TestCase):
     def setUp(self):

tests/entrypoint/test_submit.py

@@ -12,6 +12,10 @@
 import dpdata
 import numpy as np
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.entrypoint.submit import (
     copy_scheduler_plans,
     expand_idx,
@@ -37,11 +41,6 @@
     ExplorationStage,
     ExplorationTaskGroup,
 )
-
-# isort: off
-from .context import (
-    dpgen2,
-)
 from mocked_ops import (
     MockedExplorationReport,
     MockedExplorationTaskGroup,
@@ -52,6 +51,7 @@
 
 # isort: on
 
+
 ifc0 = """Al1 
 1.0
 2.0 0.0 0.0

tests/entrypoint/test_submit_args.py

@@ -12,6 +12,10 @@
 import dpdata
 import numpy as np
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.entrypoint.args import (
     normalize,
 )
@@ -23,9 +27,7 @@
     normalize_step_dict,
 )
 
-from .context import (
-    dpgen2,
-)
+# isort: on
 
 
 class TestArgs(unittest.TestCase):

tests/entrypoint/test_workflow.py

@@ -10,6 +10,10 @@
     Workflow,
 )
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.entrypoint.workflow import (
     execute_workflow_subcommand,
 )

tests/exploration/test_conf_filter.py

@@ -10,14 +10,16 @@
     patch,
 )
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.exploration.selector import (
     ConfFilter,
     ConfFilters,
 )
 
-from .context import (
-    dpgen2,
-)
+# isort: on
 
 
 class FooFilter(ConfFilter):

tests/exploration/test_conf_selector_frame.py

@@ -8,10 +8,11 @@
 
 import dpdata
 import numpy as np
-from context import (
+
+# isort: off
+from .context import (
     dpgen2,
 )
-
 from dpgen2.exploration.render import (
     TrajRenderLammps,
 )
@@ -22,6 +23,8 @@
     ConfSelectorFrames,
 )
 
+# isort: on
+
 
 class TestConfSelectorFrames(unittest.TestCase):
     def setUp(self):

tests/exploration/test_devi_manager.py

@@ -5,15 +5,18 @@
 )
 
 import numpy as np
-from context import (
+
+# isort: off
+from .context import (
     dpgen2,
 )
-
 from dpgen2.exploration.deviation import (
     DeviManager,
     DeviManagerStd,
 )
 
+# isort: on
+
 
 class TestDeviManagerStd(unittest.TestCase):
     def test_success(self):

tests/exploration/test_report_adaptive_lower.py

@@ -7,13 +7,14 @@
 
 import mock
 import numpy as np
-from context import (
-    dpgen2,
-)
 from dargs import (
     Argument,
 )
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.exploration.deviation import (
     DeviManager,
     DeviManagerStd,
@@ -22,6 +23,8 @@
     ExplorationReportAdaptiveLower,
 )
 
+# isort: on
+
 
 class TestTrajsExplorationReport(unittest.TestCase):
     def test_fv(self):

tests/exploration/test_report_trust_levels.py

@@ -6,13 +6,14 @@
 )
 
 import numpy as np
-from context import (
-    dpgen2,
-)
 from dargs import (
     Argument,
 )
 
+# isort: off
+from context import (
+    dpgen2,
+)
 from dpgen2.exploration.deviation import (
     DeviManager,
     DeviManagerStd,
@@ -25,6 +26,8 @@
     ExplorationReportTrustLevels,
 )
 
+# isort: on
+
 
 class TestTrajsExplorationReport(unittest.TestCase):
     def test_exploration_report_trust_levels(self):

tests/fp/test_prep_vasp.py

@@ -24,6 +24,10 @@
     fake_system,
 )
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.constants import (
     fp_task_pattern,
 )
@@ -39,9 +43,7 @@
     dump_object_to_file,
 )
 
-from .context import (
-    dpgen2,
-)
+# isort: on
 
 
 class TestPrepVasp(unittest.TestCase):

tests/fp/test_run_vasp.py

@@ -19,6 +19,10 @@
     patch,
 )
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.constants import (
     fp_default_log_name,
     fp_default_out_data_name,
@@ -33,9 +37,7 @@
     vasp_pot_name,
 )
 
-from .context import (
-    dpgen2,
-)
+# isort: on
 
 
 class TestRunVasp(unittest.TestCase):

tests/fp/test_vasp.py

@@ -12,14 +12,16 @@
 import dpdata
 import numpy as np
 
+# isort: off
+from .context import (
+    dpgen2,
+)
 from dpgen2.fp.vasp import (
     VaspInputs,
     make_kspacing_kpoints,
 )
 
-from .context import (
-    dpgen2,
-)
+# isort: on
 
 
 class TestVASPInputs(unittest.TestCase):

tests/op/test_collect_data.py

@@ -23,10 +23,11 @@
     mock,
     patch,
 )
-from op.context import (
+
+# isort: off
+from .context import (
     dpgen2,
 )
-
 from dpgen2.constants import (
     lmp_conf_name,
     lmp_input_name,
@@ -38,6 +39,8 @@
     CollectData,
 )
 
+# isort: on
+
 
 class TestRunLmp(unittest.TestCase):
     def setUp(self):

tests/op/test_prep_dp_train.py

@@ -15,10 +15,11 @@
 from mock import (
     mock,
 )
-from op.context import (
+
+# isort: off
+from .context import (
     dpgen2,
 )
-
 from dpgen2.constants import (
     train_script_name,
     train_task_pattern,
@@ -27,6 +28,8 @@
     PrepDPTrain,
 )
 
+# isort: on
+
 template_script_se_e2_a = {
     "model": {"descriptor": {"type": "se_e2_a", "seed": 1}, "fitting_net": {"seed": 1}},
     "training": {

tests/op/test_run_dp_train.py

@@ -23,10 +23,11 @@
     call,
     patch,
 )
-from op.context import (
+
+# isort: off
+from .context import (
     dpgen2,
 )
-
 from dpgen2.constants import (
     train_script_name,
     train_task_pattern,
@@ -36,6 +37,8 @@
     _get_data_size_of_all_mult_sys,
 )
 
+# isort: on
+
 
 class TestRunDPTrain(unittest.TestCase):
     def setUp(self):