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

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deepmodeling · Aug 24, 2023 · ab9afc0 · ab9afc0
1 parent cf1f538
commit ab9afc0
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Showing 3 changed files with 77 additions and 49 deletions.
diff --git a/dpgen/simplify/arginfo.py b/dpgen/simplify/arginfo.py
@@ -32,12 +32,8 @@ def general_simplify_arginfo() -> Argument:
     doc_model_devi_f_trust_hi = (
         "The higher bound of forces for the selection for the model deviation."
     )
-    doc_model_devi_e_trust_lo = (
-        "The lower bound of energy per atom for the selection for the model deviation. Requires DeePMD-kit version >=2.2.2."
-    )
-    doc_model_devi_e_trust_hi = (
-        "The higher bound of energy per atom for the selection for the model deviation. Requires DeePMD-kit version >=2.2.2."
-    )
+    doc_model_devi_e_trust_lo = "The lower bound of energy per atom for the selection for the model deviation. Requires DeePMD-kit version >=2.2.2."
+    doc_model_devi_e_trust_hi = "The higher bound of energy per atom for the selection for the model deviation. Requires DeePMD-kit version >=2.2.2."
 
     return [
         Argument("labeled", bool, optional=True, default=False, doc=doc_labeled),

diff --git a/dpgen/simplify/simplify.py b/dpgen/simplify/simplify.py
@@ -305,7 +305,10 @@ def post_model_devi(iter_index, jdata, mdata):
                 subsys = sys_entire[name][idx]
                 if f_devi >= f_trust_hi or e_devi >= e_trust_hi:
                     sys_failed.append(subsys)
-                elif f_trust_lo <= f_devi < f_trust_hi or e_trust_lo <= e_devi < e_trust_hi:
+                elif (
+                    f_trust_lo <= f_devi < f_trust_hi
+                    or e_trust_lo <= e_devi < e_trust_hi
+                ):
                     sys_candinate.append(subsys)
                 elif f_devi < f_trust_lo and e_devi < e_trust_lo:
                     sys_accurate.append(subsys)

diff --git a/tests/simplify/test_post_model_devi.py b/tests/simplify/test_post_model_devi.py
@@ -1,11 +1,11 @@
-import sys
-import shutil
 import os
+import shutil
+import sys
 import unittest
+from pathlib import Path
 
 import dpdata
 import numpy as np
-from pathlib import Path
 
 sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
 __package__ = "simplify"
@@ -29,59 +29,88 @@ def setUp(self):
                 "forces": np.zeros((1, 1, 3), dtype=np.float32),
             }
         )
-        self.system.to_deepmd_npy(self.work_path / "data.rest.old" / self.system.formula)
+        self.system.to_deepmd_npy(
+            self.work_path / "data.rest.old" / self.system.formula
+        )
         model_devi = np.array([[0, 0.2, 0.1, 0.15, 0.2, 0.1, 0.15, 0.2]])
-        np.savetxt(self.work_path / "details", model_devi, fmt=["%12d"] + ["%19.6e" for _ in range(7)], header="data.rest.old/" + self.system.formula + "\n step max_devi_v min_devi_v avg_devi_v max_devi_f min_devi_f avg_devi_f devi_e")
+        np.savetxt(
+            self.work_path / "details",
+            model_devi,
+            fmt=["%12d"] + ["%19.6e" for _ in range(7)],
+            header="data.rest.old/"
+            + self.system.formula
+            + "\n step max_devi_v min_devi_v avg_devi_v max_devi_f min_devi_f avg_devi_f devi_e",
+        )
 
     def tearDown(self):
         shutil.rmtree("iter.000001", ignore_errors=True)
 
     def test_post_model_devi_f_candidate(self):
-        dpgen.simplify.simplify.post_model_devi(1, {
-            "model_devi_f_trust_lo": 0.15,
-            "model_devi_f_trust_hi": 0.25,
-            "model_devi_e_trust_lo": float("inf"),
-            "model_devi_e_trust_hi": float("inf"),
-            "iter_pick_number": 1,
-        }, {})
+        dpgen.simplify.simplify.post_model_devi(
+            1,
+            {
+                "model_devi_f_trust_lo": 0.15,
+                "model_devi_f_trust_hi": 0.25,
+                "model_devi_e_trust_lo": float("inf"),
+                "model_devi_e_trust_hi": float("inf"),
+                "iter_pick_number": 1,
+            },
+            {},
+        )
         assert (self.work_path / "data.picked" / self.system.formula).exists()
-    
+
     def test_post_model_devi_e_candidate(self):
-        dpgen.simplify.simplify.post_model_devi(1, {
-            "model_devi_e_trust_lo": 0.15,
-            "model_devi_e_trust_hi": 0.25,
-            "model_devi_f_trust_lo": float("inf"),
-            "model_devi_f_trust_hi": float("inf"),
-            "iter_pick_number": 1,
-        }, {})
+        dpgen.simplify.simplify.post_model_devi(
+            1,
+            {
+                "model_devi_e_trust_lo": 0.15,
+                "model_devi_e_trust_hi": 0.25,
+                "model_devi_f_trust_lo": float("inf"),
+                "model_devi_f_trust_hi": float("inf"),
+                "iter_pick_number": 1,
+            },
+            {},
+        )
         assert (self.work_path / "data.picked" / self.system.formula).exists()
 
     def test_post_model_devi_f_failed(self):
         with self.assertRaises(RuntimeError):
-            dpgen.simplify.simplify.post_model_devi(1, {
-                "model_devi_f_trust_lo": 0.0,
-                "model_devi_f_trust_hi": 0.0,
-                "model_devi_e_trust_lo": float("inf"),
-                "model_devi_e_trust_hi": float("inf"),
-                "iter_pick_number": 1,
-            }, {})
-
+            dpgen.simplify.simplify.post_model_devi(
+                1,
+                {
+                    "model_devi_f_trust_lo": 0.0,
+                    "model_devi_f_trust_hi": 0.0,
+                    "model_devi_e_trust_lo": float("inf"),
+                    "model_devi_e_trust_hi": float("inf"),
+                    "iter_pick_number": 1,
+                },
+                {},
+            )
+
     def test_post_model_devi_e_failed(self):
         with self.assertRaises(RuntimeError):
-            dpgen.simplify.simplify.post_model_devi(1, {
-                "model_devi_e_trust_lo": 0.0,
-                "model_devi_e_trust_hi": 0.0,
-                "model_devi_f_trust_lo": float("inf"),
-                "model_devi_f_trust_hi": float("inf"),
-                "iter_pick_number": 1,
-            }, {})
+            dpgen.simplify.simplify.post_model_devi(
+                1,
+                {
+                    "model_devi_e_trust_lo": 0.0,
+                    "model_devi_e_trust_hi": 0.0,
+                    "model_devi_f_trust_lo": float("inf"),
+                    "model_devi_f_trust_hi": float("inf"),
+                    "iter_pick_number": 1,
+                },
+                {},
+            )
 
     def test_post_model_devi_accurate(self):
-        dpgen.simplify.simplify.post_model_devi(1, {
-            "model_devi_e_trust_lo": 0.3,
-            "model_devi_e_trust_hi": 0.4,
-            "model_devi_f_trust_lo": 0.3,
-            "model_devi_f_trust_hi": 0.4,
-            "iter_pick_number": 1,
-        }, {})
+        dpgen.simplify.simplify.post_model_devi(
+            1,
+            {
+                "model_devi_e_trust_lo": 0.3,
+                "model_devi_e_trust_hi": 0.4,
+                "model_devi_f_trust_lo": 0.3,
+                "model_devi_f_trust_hi": 0.4,
+                "iter_pick_number": 1,
+            },
+            {},
+        )
         assert (self.work_path / "data.accurate" / self.system.formula).exists()