simplify: support model deviation of energy per atom (deepmodeling#1312)

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>

dpgen/simplify/arginfo.py

@@ -32,6 +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."
 
     return [
         Argument("labeled", bool, optional=True, default=False, doc=doc_labeled),
@@ -50,6 +52,20 @@ def general_simplify_arginfo() -> Argument:
             optional=False,
             doc=doc_model_devi_f_trust_hi,
         ),
+        Argument(
+            "model_devi_e_trust_lo",
+            float,
+            optional=True,
+            default=float("inf"),
+            doc=doc_model_devi_e_trust_lo,
+        ),
+        Argument(
+            "model_devi_e_trust_hi",
+            float,
+            optional=True,
+            default=float("inf"),
+            doc=doc_model_devi_e_trust_hi,
+        ),
     ]
 
 

dpgen/simplify/simplify.py

@@ -268,6 +268,8 @@ def post_model_devi(iter_index, jdata, mdata):
 
     f_trust_lo = jdata["model_devi_f_trust_lo"]
     f_trust_hi = jdata["model_devi_f_trust_hi"]
+    e_trust_lo = jdata["model_devi_e_trust_lo"]
+    e_trust_hi = jdata["model_devi_e_trust_hi"]
 
     type_map = jdata.get("type_map", [])
     sys_accurate = dpdata.MultiSystems(type_map=type_map)
@@ -285,16 +287,30 @@ def post_model_devi(iter_index, jdata, mdata):
             if line.startswith("# data.rest.old"):
                 name = (line.split()[1]).split("/")[-1]
             elif line.startswith("#"):
-                pass
+                columns = line.split()[1:]
+                cidx_step = columns.index("step")
+                cidx_max_devi_f = columns.index("max_devi_f")
+                try:
+                    cidx_devi_e = columns.index("devi_e")
+                except ValueError:
+                    # DeePMD-kit < 2.2.2
+                    cidx_devi_e = None
             else:
-                idx = int(line.split()[0])
-                f_devi = float(line.split()[4])
+                idx = int(line.split()[cidx_step])
+                f_devi = float(line.split()[cidx_max_devi_f])
+                if cidx_devi_e is not None:
+                    e_devi = float(line.split()[cidx_devi_e])
+                else:
+                    e_devi = 0.0
                 subsys = sys_entire[name][idx]
-                if f_trust_lo <= f_devi < f_trust_hi:
-                    sys_candinate.append(subsys)
-                elif f_devi >= f_trust_hi:
+                if f_devi >= f_trust_hi or e_devi >= e_trust_hi:
                     sys_failed.append(subsys)
-                elif f_devi < f_trust_lo:
+                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)
                 else:
                     raise RuntimeError("reach a place that should NOT be reached...")

tests/simplify/test_post_model_devi.py

@@ -0,0 +1,116 @@
+import os
+import shutil
+import sys
+import unittest
+from pathlib import Path
+
+import dpdata
+import numpy as np
+
+sys.path.insert(0, os.path.abspath(os.path.join(os.path.dirname(__file__), "..")))
+__package__ = "simplify"
+from .context import dpgen
+
+
+class TestSimplifyModelDevi(unittest.TestCase):
+    def setUp(self):
+        self.work_path = Path("iter.000001") / dpgen.simplify.simplify.model_devi_name
+        self.work_path.mkdir(exist_ok=True, parents=True)
+        self.system = dpdata.System(
+            data={
+                "atom_names": ["H"],
+                "atom_numbs": [1],
+                "atom_types": np.zeros((1,), dtype=int),
+                "coords": np.zeros((1, 1, 3), dtype=np.float32),
+                "cells": np.zeros((1, 3, 3), dtype=np.float32),
+                "orig": np.zeros(3, dtype=np.float32),
+                "nopbc": True,
+                "energies": np.zeros((1,), dtype=np.float32),
+                "forces": np.zeros((1, 1, 3), dtype=np.float32),
+            }
+        )
+        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",
+        )
+
+    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,
+            },
+            {},
+        )
+        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,
+            },
+            {},
+        )
+        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,
+                },
+                {},
+            )
+
+    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,
+                },
+                {},
+            )
+
+    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,
+            },
+            {},
+        )
+        assert (self.work_path / "data.accurate" / self.system.formula).exists()