simplify: support using true error as error indicator

dpgen/simplify/arginfo.py

@@ -34,6 +34,10 @@ def general_simplify_arginfo() -> Argument:
     )
     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_true_error_f_trust_lo = "The lower bound of forces for the selection for the true error. Requires DeePMD-kit version >=2.2.4."
+    doc_true_error_f_trust_hi = "The higher bound of forces for the selection for the true error. Requires DeePMD-kit version >=2.2.4."
+    doc_true_error_e_trust_lo = "The lower bound of energy per atom for the selection for the true error. Requires DeePMD-kit version >=2.2.4."
+    doc_true_error_e_trust_hi = "The higher bound of energy per atom for the selection for the true error. Requires DeePMD-kit version >=2.2.4."
 
     return [
         Argument("labeled", bool, optional=True, default=False, doc=doc_labeled),
@@ -66,6 +70,34 @@ def general_simplify_arginfo() -> Argument:
             default=float("inf"),
             doc=doc_model_devi_e_trust_hi,
         ),
+        Argument(
+            "true_error_f_trust_lo",
+            float,
+            optional=True,
+            default=float("inf"),
+            doc=doc_true_error_f_trust_lo,
+        ),
+        Argument(
+            "true_error_f_trust_hi",
+            float,
+            optional=True,
+            default=float("inf"),
+            doc=doc_true_error_f_trust_hi,
+        ),
+        Argument(
+            "true_error_e_trust_lo",
+            float,
+            optional=True,
+            default=float("inf"),
+            doc=doc_true_error_e_trust_lo,
+        ),
+        Argument(
+            "true_error_e_trust_hi",
+            float,
+            optional=True,
+            default=float("inf"),
+            doc=doc_true_error_e_trust_hi,
+        ),
     ]
 
 

dpgen/simplify/simplify.py

@@ -52,6 +52,7 @@
 rest_data_name = "data.rest"
 accurate_data_name = "data.accurate"
 detail_file_name_prefix = "details"
+true_error_file_name = "true_error"
 sys_name_fmt = "sys." + data_system_fmt
 sys_name_pattern = "sys.[0-9]*[0-9]"
 
@@ -238,6 +239,18 @@
     forward_files = [system_file_name]
     backward_files = [detail_file_name]
 
+    f_trust_lo_err = jdata.get("true_error_f_trust_lo", float("inf"))
+    e_trust_lo_err = jdata.get("true_error_e_trust_lo", float("inf"))
+    if f_trust_lo_err < float("inf") or e_trust_lo_err < float("inf"):
+        command_true_error = "{dp} model-devi -m {model} -s {system} -o {detail_file} --real_error".format(
+            dp=mdata.get("model_devi_command", "dp"),
+            model=" ".join(task_model_list),
+            system=system_file_name,
+            detail_file=true_error_file_name,
+        )
+        commands.append(command_true_error)
+        backward_files.append(true_error_file_name)
+
     api_version = mdata.get("api_version", "1.0")
     if Version(api_version) < Version("1.0"):
         raise RuntimeError(
@@ -270,6 +283,11 @@
     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"]
+    f_trust_lo_err = jdata.get("true_error_f_trust_lo", float("inf"))
+    f_trust_hi_err = jdata.get("true_error_f_trust_hi", float("inf"))
+    e_trust_lo_err = jdata.get("true_error_e_trust_lo", float("inf"))
+    e_trust_hi_err = jdata.get("true_error_e_trust_hi", float("inf"))
+    use_true_error = f_trust_lo_err < float("inf") or e_trust_lo_err < float("inf")
 
     type_map = jdata.get("type_map", [])
     sys_accurate = dpdata.MultiSystems(type_map=type_map)
@@ -282,38 +300,86 @@
     )
 
     detail_file_name = detail_file_name_prefix
-    with open(os.path.join(work_path, detail_file_name)) as f:
-        for line in f:
-            if line.startswith("# data.rest.old"):
-                name = (line.split()[1]).split("/")[-1]
-            elif line.startswith("#"):
-                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()[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])
+    if not use_true_error:
+        with open(os.path.join(work_path, detail_file_name)) as f:
+            for line in f:
+                if line.startswith("# data.rest.old"):
+                    name = (line.split()[1]).split("/")[-1]
+                elif line.startswith("#"):
+                    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:
-                    e_devi = 0.0
-                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
-                ):
-                    sys_candinate.append(subsys)
-                elif f_devi < f_trust_lo and e_devi < e_trust_lo:
-                    sys_accurate.append(subsys)
+                    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_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
+                    ):
+                        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..."
+                        )
+    else:
+        with open(os.path.join(work_path, detail_file_name)) as f, open(
+            os.path.join(work_path, true_error_file_name)
+        ) as f_err:
+            for line, line_err in zip(f, f_err):
+                if line.startswith("# data.rest.old"):
+                    name = (line.split()[1]).split("/")[-1]
+                elif line.startswith("#"):
+                    columns = line.split()[1:]
+                    cidx_step = columns.index("step")
+                    cidx_max_devi_f = columns.index("max_devi_f")
+                    cidx_devi_e = columns.index("devi_e")
                 else:
-                    raise RuntimeError("reach a place that should NOT be reached...")
+                    idx = int(line.split()[cidx_step])
+                    f_devi = float(line.split()[cidx_max_devi_f])
+                    f_err = float(line_err.split()[cidx_max_devi_f])
+                    e_devi = float(line.split()[cidx_devi_e])
+                    e_err = float(line_err.split()[cidx_devi_e])
+
+                    subsys = sys_entire[name][idx]
+                    if (
+                        f_devi >= f_trust_hi
+                        or e_devi >= e_trust_hi
+                        or f_err >= f_trust_hi_err
+                        or e_err >= e_trust_hi_err
+                    ):
+                        sys_failed.append(subsys)
+                    elif (
+                        f_trust_lo <= f_devi < f_trust_hi
+                        or e_trust_lo <= e_devi < e_trust_hi
+                        or f_trust_lo_err <= f_err < f_trust_hi_err
+                        or e_trust_lo_err <= e_err < e_trust_hi_err
+                    ):
+                        sys_candinate.append(subsys)
+                    elif (
+                        f_devi < f_trust_lo
+                        and e_devi < e_trust_lo
+                        and f_err < f_trust_lo_err
+                        and e_err < e_trust_lo_err
+                    ):
+                        sys_accurate.append(subsys)
+                    else:
+                        raise RuntimeError(
+                            "reach a place that should NOT be reached..."
+                        )
 
     counter = {
         "candidate": sys_candinate.get_nframes(),

tests/simplify/test_post_model_devi.py

@@ -41,6 +41,14 @@ def setUp(self):
             + 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 / "true_error",
+            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)
@@ -114,3 +122,21 @@ def test_post_model_devi_accurate(self):
             {},
         )
         assert (self.work_path / "data.accurate" / self.system.formula).exists()
+
+    def test_post_model_devi_true_error_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"),
+                "true_error_e_trust_lo": float("inf"),
+                "true_error_e_trust_hi": float("inf"),
+                "true_error_f_trust_lo": 0.15,
+                "true_error_f_trust_hi": 0.25,
+                "iter_pick_number": 1,
+            },
+            {},
+        )
+        assert (self.work_path / "data.picked" / self.system.formula).exists()

tests/simplify/test_run_model_devi.py

@@ -84,3 +84,29 @@ def test_one_h5(self):
                 },
             }
             dpgen.simplify.simplify.run_model_devi(0, jdata=jdata, mdata=mdata)
+
+    def test_true_error(self):
+        jdata = {
+            "type_map": ["H"],
+            "true_error_f_trust_lo": 0.15,
+            "true_error_f_trust_hi": 0.25,
+        }
+        with tempfile.TemporaryDirectory() as remote_root:
+            mdata = {
+                "model_devi_command": (
+                    f"test -d {dpgen.simplify.simplify.rest_data_name}.old"
+                    f"&& touch {dpgen.simplify.simplify.detail_file_name_prefix}"
+                    f"&& touch {dpgen.simplify.simplify.true_error_file_name}"
+                    "&& echo dp"
+                ),
+                "model_devi_machine": {
+                    "context_type": "LocalContext",
+                    "batch_type": "shell",
+                    "local_root": "./",
+                    "remote_root": remote_root,
+                },
+                "model_devi_resources": {
+                    "group_size": 1,
+                },
+            }
+            dpgen.simplify.simplify.run_model_devi(0, jdata=jdata, mdata=mdata)