add split_last_iter_valid_ratio

Signed-off-by: zjgemi <[email protected]>

dpgen2/op/run_dp_train.py

@@ -1,7 +1,9 @@
 import glob
 import json
 import logging
+import math
 import os
+import random
 import shutil
 from pathlib import (
     Path,
@@ -197,6 +199,10 @@ def execute(
         valid_data = ip["valid_data"]
         iter_data_old_exp = _expand_all_multi_sys_to_sys(iter_data[:-1])
         iter_data_new_exp = _expand_all_multi_sys_to_sys(iter_data[-1:])
+        if config["split_last_iter_valid_ratio"] is not None:
+            train_systems, valid_systems = split_valid(iter_data_new_exp, config["split_last_iter_valid_ratio"])
+            iter_data_new_exp = train_systems
+            valid_data = append_valid_data(config, valid_data, valid_systems)
         iter_data_exp = iter_data_old_exp + iter_data_new_exp
         work_dir = Path(task_name)
         init_model_with_finetune = config["init_model_with_finetune"]
@@ -517,6 +523,7 @@ def training_args():
         doc_head = "Head to use in the multitask training"
         doc_init_model_with_finetune = "Use finetune for init model"
         doc_train_args = "Extra arguments for dp train"
+        doc_split_last_iter_valid_ratio = "Ratio of valid data if split data of last iter"
         return [
             Argument(
                 "command",
@@ -618,6 +625,13 @@ def training_args():
                 default="",
                 doc=doc_train_args,
             ),
+            Argument(
+                "split_last_iter_valid_ratio",
+                float,
+                optional=True,
+                default=None,
+                doc=doc_split_last_iter_valid_ratio,
+            ),
         ]
 
     @staticmethod
@@ -672,4 +686,75 @@ def _expand_all_multi_sys_to_sys(list_multi_sys):
     return all_sys_dirs
 
 
+def split_valid(systems: List[str], valid_ratio: float):
+    train_systems = []
+    valid_systems = []
+    for system in systems:
+        d = dpdata.MultiSystems()
+        mixed_type = len(glob.glob("%s/*/real_atom_types.npy" % system)) > 0
+        if mixed_type:
+            d.load_systems_from_file(system, fmt="deepmd/npy/mixed")
+        else:
+            k = dpdata.LabeledSystem(system, fmt="deepmd/npy")
+            d.append(k)
+
+        train_multi_systems = dpdata.MultiSystems()
+        valid_multi_systems = dpdata.MultiSystems()
+        for s in d:
+            nvalid = math.floor(len(s)*valid_ratio)
+            if random.random() < len(s)*valid_ratio - nvalid:
+                nvalid += 1
+            valid_indices = random.sample(range(len(s)), nvalid)
+            train_indices = list(set(range(len(s))).difference(valid_indices))
+            if len(valid_indices) > 0:
+                valid_multi_systems.append(s.sub_system(valid_indices))
+            if len(train_indices) > 0:
+                train_multi_systems.append(s.sub_system(train_indices))
+
+        if len(train_multi_systems) > 0:
+            target = "train_data/" + system
+            if mixed_type:
+                # The multisystem is loaded from one dir, thus we can safely keep one dir
+                train_multi_systems.to_deepmd_npy_mixed("%s.tmp" % target)
+                fs = os.listdir("%s.tmp" % target)
+                assert len(fs) == 1
+                os.rename(os.path.join("%s.tmp" % target, fs[0]), target)
+                os.rmdir("%s.tmp" % target)
+            else:
+                train_multi_systems[0].to_deepmd_npy(target)
+            train_systems.append(target)
+
+        if len(valid_multi_systems) > 0:
+            target = "valid_data/" + system
+            if mixed_type:
+                # The multisystem is loaded from one dir, thus we can safely keep one dir
+                valid_multi_systems.to_deepmd_npy_mixed("%s.tmp" % target)
+                fs = os.listdir("%s.tmp" % target)
+                assert len(fs) == 1
+                os.rename(os.path.join("%s.tmp" % target, fs[0]), target)
+                os.rmdir("%s.tmp" % target)
+            else:
+                valid_multi_systems[0].to_deepmd_npy(target)
+            valid_systems.append(target)
+
+    return train_systems, valid_systems
+
+
+def append_valid_data(config, valid_data, valid_systems):
+    if not valid_systems:
+        return valid_data
+    if config["multitask"]:
+        head = config["head"]
+        if not valid_data:
+            valid_data = {}
+        if head not in valid_data:
+            valid_data[head] = []
+        valid_data[head] += valid_systems
+    else:
+        if not valid_data:
+            valid_data = []
+        valid_data += valid_systems
+    return valid_data
+
+
 config_args = RunDPTrain.training_args