refactor: unify learning rate schedulers with array API

deepmd/pd/train/training.py

@@ -251,7 +251,7 @@ def get_sample() -> dict[str, Any]:
             return get_sample
 
         def get_lr(lr_params: dict[str, Any]) -> BaseLR:
-            lr_params["stop_steps"] = self.num_steps - self.warmup_steps
+            lr_params["num_steps"] = self.num_steps
             lr_schedule = BaseLR(**lr_params)
             return lr_schedule
 
@@ -475,17 +475,15 @@ def get_lr(lr_params: dict[str, Any]) -> BaseLR:
                 )
 
         # Learning rate
-        self.warmup_steps = training_params.get("warmup_steps", 0)
         self.gradient_max_norm = training_params.get("gradient_max_norm", 0.0)
-        assert self.num_steps - self.warmup_steps > 0 or self.warmup_steps == 0, (
-            "Warm up steps must be less than total training steps!"
-        )
         if self.multi_task and config.get("learning_rate_dict", None) is not None:
-            self.lr_exp = {}
+            self.lr_schedule = {}
             for model_key in self.model_keys:
-                self.lr_exp[model_key] = get_lr(config["learning_rate_dict"][model_key])
+                self.lr_schedule[model_key] = get_lr(
+                    config["learning_rate_dict"][model_key]
+                )
         else:
-            self.lr_exp = get_lr(config["learning_rate"])
+            self.lr_schedule = get_lr(config["learning_rate"])
 
         # JIT
         if JIT:
@@ -668,18 +666,15 @@ def single_model_finetune(
 
         # TODO add lr warmups for multitask
         # author: iProzd
-        def warm_up_linear(step: int, warmup_steps: int) -> float:
-            if step < warmup_steps:
-                return step / warmup_steps
-            else:
-                return self.lr_exp.value(step - warmup_steps) / self.lr_exp.start_lr
-
         # TODO add optimizers for multitask
         # author: iProzd
         if self.opt_type == "Adam":
             self.scheduler = paddle.optimizer.lr.LambdaDecay(
-                learning_rate=self.lr_exp.start_lr,
-                lr_lambda=lambda step: warm_up_linear(step, self.warmup_steps),
+                learning_rate=self.lr_schedule.start_lr,
+                lr_lambda=lambda step: (
+                    self.lr_schedule.value(step + self.start_step)
+                    / self.lr_schedule.start_lr
+                ),
             )
             self.optimizer = paddle.optimizer.Adam(
                 learning_rate=self.scheduler, parameters=self.wrapper.parameters()
@@ -811,10 +806,10 @@ def step(_step_id: int, task_key: str = "Default") -> None:
             # Paddle Profiler
             if enable_profiling:
                 core.nvprof_nvtx_push(f"Training step {_step_id}")
-            if isinstance(self.lr_exp, dict):
-                _lr = self.lr_exp[task_key]
+            if isinstance(self.lr_schedule, dict):
+                _lr = self.lr_schedule[task_key]
             else:
-                _lr = self.lr_exp
+                _lr = self.lr_schedule
             cur_lr = _lr.value(_step_id)
             pref_lr = cur_lr
 
@@ -828,10 +823,7 @@ def step(_step_id: int, task_key: str = "Default") -> None:
                 fout1.flush()
             if self.opt_type == "Adam":
                 cur_lr = self.scheduler.get_lr()
-                if _step_id < self.warmup_steps:
-                    pref_lr = _lr.start_lr
-                else:
-                    pref_lr = cur_lr
+                pref_lr = cur_lr
 
                 # disable synchronization in forward-backward manually
                 # as derivatives exist in model forward
@@ -1072,7 +1064,7 @@ def log_loss_valid(_task_key: str = "Default") -> dict:
                         _bias_adjust_mode="change-by-statistic",
                     )
             self.latest_model = Path(self.save_ckpt + f"-{self.num_steps}.pd")
-            cur_lr = self.lr_exp.value(self.num_steps - 1)
+            cur_lr = self.lr_schedule.value(self.num_steps - 1)
             self.save_model(self.latest_model, lr=cur_lr, step=self.num_steps - 1)
             log.info(f"Saved model to {self.latest_model}")
             symlink_prefix_files(self.latest_model.stem, self.save_ckpt)

deepmd/pd/utils/utils.py

@@ -34,6 +34,7 @@
 
 from .env import (
     DEVICE,
+    GLOBAL_NP_FLOAT_PRECISION,
 )
 from .env import PRECISION_DICT as PD_PRECISION_DICT
 
@@ -257,7 +258,8 @@ def to_numpy_array(
 ):
     if xx is None:
         return None
-    assert xx is not None
+    if isinstance(xx, (float, int)):
+        return np.array(xx, dtype=GLOBAL_NP_FLOAT_PRECISION)
     # Create a reverse mapping of PD_PRECISION_DICT
     reverse_precision_dict = {v: k for k, v in PD_PRECISION_DICT.items()}
     # Use the reverse mapping to find keys with the desired value

deepmd/pt/train/training.py

@@ -308,7 +308,7 @@ def get_sample() -> Any:
             return get_sample
 
         def get_lr(lr_params: dict[str, Any]) -> BaseLR:
-            lr_params["stop_steps"] = self.num_steps - self.warmup_steps
+            lr_params["num_steps"] = self.num_steps
             lr_schedule = BaseLR(**lr_params)
             return lr_schedule
 
@@ -547,33 +547,15 @@ def get_lr(lr_params: dict[str, Any]) -> BaseLR:
                 )
 
         # Learning rate
-        warmup_steps = training_params.get("warmup_steps", None)
-        warmup_ratio = training_params.get("warmup_ratio", None)
-        if warmup_steps is not None:
-            self.warmup_steps = warmup_steps
-        elif warmup_ratio is not None:
-            if not 0 <= warmup_ratio < 1:
-                raise ValueError(f"warmup_ratio must be in [0, 1), got {warmup_ratio}")
-            self.warmup_steps = int(warmup_ratio * self.num_steps)
-            if self.warmup_steps == 0 and warmup_ratio > 0:
-                log.warning(
-                    f"warmup_ratio {warmup_ratio} results in 0 warmup steps "
-                    f"due to truncation. Consider using a larger ratio or "
-                    f"specify warmup_steps directly."
-                )
-        else:
-            self.warmup_steps = 0
-        self.warmup_start_factor = training_params.get("warmup_start_factor", 0.0)
         self.gradient_max_norm = training_params.get("gradient_max_norm", 0.0)
-        assert self.num_steps - self.warmup_steps > 0 or self.warmup_steps == 0, (
-            "Warm up steps must be less than total training steps!"
-        )
         if self.multi_task and config.get("learning_rate_dict", None) is not None:
-            self.lr_exp = {}
+            self.lr_schedule = {}
             for model_key in self.model_keys:
-                self.lr_exp[model_key] = get_lr(config["learning_rate_dict"][model_key])
+                self.lr_schedule[model_key] = get_lr(
+                    config["learning_rate_dict"][model_key]
+                )
         else:
-            self.lr_exp = get_lr(config["learning_rate"])
+            self.lr_schedule = get_lr(config["learning_rate"])
 
         # JIT
         if JIT:
@@ -807,34 +789,32 @@ def single_model_finetune(
 
         # TODO add lr warmups for multitask
         # author: iProzd
-        def warm_up_linear(step: int, warmup_steps: int) -> float:
-            if step < warmup_steps:
-                return self.warmup_start_factor + (1.0 - self.warmup_start_factor) * (
-                    step / warmup_steps
-                )
-            else:
-                return self.lr_exp.value(step - warmup_steps) / self.lr_exp.start_lr
-
         # TODO add optimizers for multitask
         # author: iProzd
+        initial_lr = self.lr_schedule.value(self.start_step)
         if self.opt_type in ["Adam", "AdamW"]:
+            # Initialize optimizer with the actual learning rate at start_step
+            # to ensure warmup is applied from the first step
             if self.opt_type == "Adam":
                 self.optimizer = self._create_optimizer(
                     torch.optim.Adam,
-                    lr=self.lr_exp.start_lr,
+                    lr=initial_lr,
                     fused=DEVICE.type != "cpu",
                 )
             else:
                 self.optimizer = self._create_optimizer(
                     torch.optim.AdamW,
-                    lr=self.lr_exp.start_lr,
+                    lr=initial_lr,
                     weight_decay=float(self.opt_param["weight_decay"]),
                     fused=DEVICE.type != "cpu",
                 )
             self._load_optimizer_state(optimizer_state_dict)
             self.scheduler = torch.optim.lr_scheduler.LambdaLR(
                 self.optimizer,
-                lambda step: warm_up_linear(step + self.start_step, self.warmup_steps),
+                lambda step: (
+                    self.lr_schedule.value(step + self.start_step) / initial_lr
+                ),
+                last_epoch=self.start_step - 1,
             )
         elif self.opt_type == "LKF":
             self.optimizer = LKFOptimizer(
@@ -843,7 +823,7 @@ def warm_up_linear(step: int, warmup_steps: int) -> float:
         elif self.opt_type == "AdaMuon":
             self.optimizer = self._create_optimizer(
                 AdaMuonOptimizer,
-                lr=self.lr_exp.start_lr,
+                lr=initial_lr,
                 momentum=float(self.opt_param["momentum"]),
                 weight_decay=float(self.opt_param["weight_decay"]),
                 adam_betas=(
@@ -853,10 +833,19 @@ def warm_up_linear(step: int, warmup_steps: int) -> float:
                 lr_adjust=float(self.opt_param["lr_adjust"]),
                 lr_adjust_coeff=float(self.opt_param["lr_adjust_coeff"]),
             )
+            if optimizer_state_dict is not None and self.restart_training:
+                self.optimizer.load_state_dict(optimizer_state_dict)
+            self.scheduler = torch.optim.lr_scheduler.LambdaLR(
+                self.optimizer,
+                lambda step: (
+                    self.lr_schedule.value(step + self.start_step) / initial_lr
+                ),
+                last_epoch=self.start_step - 1,
+            )
         elif self.opt_type == "HybridMuon":
             self.optimizer = self._create_optimizer(
                 HybridMuonOptimizer,
-                lr=self.lr_exp.start_lr,
+                lr=initial_lr,
                 momentum=float(self.opt_param["momentum"]),
                 weight_decay=float(self.opt_param["weight_decay"]),
                 adam_betas=(
@@ -872,7 +861,10 @@ def warm_up_linear(step: int, warmup_steps: int) -> float:
             self._load_optimizer_state(optimizer_state_dict)
             self.scheduler = torch.optim.lr_scheduler.LambdaLR(
                 self.optimizer,
-                lambda step: warm_up_linear(step + self.start_step, self.warmup_steps),
+                lambda step: (
+                    self.lr_schedule.value(step + self.start_step) / initial_lr
+                ),
+                last_epoch=self.start_step - 1,
             )
         else:
             raise ValueError(f"Not supported optimizer type '{self.opt_type}'")
@@ -1034,10 +1026,10 @@ def step(_step_id: int, task_key: str = "Default") -> None:
             # PyTorch Profiler
             if self.enable_profiler or self.profiling:
                 prof.step()
-            if isinstance(self.lr_exp, dict):
-                _lr = self.lr_exp[task_key]
+            if isinstance(self.lr_schedule, dict):
+                _lr = self.lr_schedule[task_key]
             else:
-                _lr = self.lr_exp
+                _lr = self.lr_schedule
             cur_lr = _lr.value(_step_id)
             pref_lr = cur_lr
             self.optimizer.zero_grad(set_to_none=True)
@@ -1050,10 +1042,7 @@ def step(_step_id: int, task_key: str = "Default") -> None:
                 fout1.flush()
             if self.opt_type in ["Adam", "AdamW", "AdaMuon", "HybridMuon"]:
                 cur_lr = self.scheduler.get_last_lr()[0]
-                if _step_id < self.warmup_steps:
-                    pref_lr = _lr.start_lr
-                else:
-                    pref_lr = cur_lr
+                pref_lr = cur_lr
                 model_pred, loss, more_loss = self.wrapper(
                     **input_dict, cur_lr=pref_lr, label=label_dict, task_key=task_key
                 )
@@ -1446,7 +1435,7 @@ def log_loss_valid(_task_key: str = "Default") -> dict:
                         _bias_adjust_mode="change-by-statistic",
                     )
             self.latest_model = Path(self.save_ckpt + f"-{self.num_steps}.pt")
-            cur_lr = self.lr_exp.value(self.num_steps - 1)
+            cur_lr = self.lr_schedule.value(self.num_steps - 1)
             self.save_model(self.latest_model, lr=cur_lr, step=self.num_steps - 1)
             log.info(f"Saved model to {self.latest_model}")
             symlink_prefix_files(self.latest_model.stem, self.save_ckpt)

deepmd/pt/utils/utils.py

@@ -16,6 +16,7 @@
 
 from .env import (
     DEVICE,
+    GLOBAL_NP_FLOAT_PRECISION,
 )
 from .env import PRECISION_DICT as PT_PRECISION_DICT
 
@@ -218,6 +219,14 @@
             raise RuntimeError(f"activation function {self.activation} not supported")
 
 
+@overload
+def to_numpy_array(xx: np.ndarray) -> np.ndarray: ...
+
+
+@overload
+def to_numpy_array(xx: float) -> np.ndarray: ...
+
+
 @overload
 def to_numpy_array(xx: torch.Tensor) -> np.ndarray: ...
 
@@ -227,18 +236,22 @@
 
 
 def to_numpy_array(
-    xx: torch.Tensor | None,
+    xx: torch.Tensor | np.ndarray | float | None,
 ) -> np.ndarray | None:
     if xx is None:
         return None
-    assert xx is not None
+    if isinstance(xx, (float, int)):
+        return np.array(xx, dtype=GLOBAL_NP_FLOAT_PRECISION)
+    if isinstance(xx, np.ndarray):
+        return xx.astype(GLOBAL_NP_FLOAT_PRECISION)
     # Create a reverse mapping of PT_PRECISION_DICT
     reverse_precision_dict = {v: k for k, v in PT_PRECISION_DICT.items()}
     # Use the reverse mapping to find keys with the desired value
     prec = reverse_precision_dict.get(xx.dtype, None)
     prec = NP_PRECISION_DICT.get(prec, None)
     if prec is None:
         raise ValueError(f"unknown precision {xx.dtype}")
+    assert isinstance(xx, torch.Tensor)
     if xx.dtype == torch.bfloat16:
         # https://github.com/pytorch/pytorch/issues/109873
         xx = xx.float()

deepmd/tf/fit/dipole.py

@@ -402,7 +402,7 @@ def get_loss(self, loss: dict, lr: LearningRateExp) -> Loss:
         ----------
         loss : dict
             the loss dict
-        lr : LearningRateExp
+        lr : LearningRateSchedule
             the learning rate
 
         Returns

deepmd/tf/fit/dos.py

@@ -50,7 +50,7 @@
 )
 
 if TYPE_CHECKING:
-    from deepmd.tf.train.learning_rate import (
+    from deepmd.tf.utils.learning_rate import (
         LearningRateExp,
     )
 from deepmd.utils.version import (
@@ -668,7 +668,7 @@ def get_loss(self, loss: dict, lr: "LearningRateExp") -> Loss:
         ----------
         loss : dict
             the loss dict
-        lr : LearningRateExp
+        lr : LearningRateSchedule
             the learning rate
 
         Returns

deepmd/tf/fit/ener.py

@@ -864,7 +864,7 @@ def get_loss(self, loss: dict, lr: LearningRateExp) -> Loss:
         ----------
         loss : dict
             The loss function parameters.
-        lr : LearningRateExp
+        lr : LearningRateSchedule
             The learning rate.
 
         Returns

deepmd/tf/fit/fitting.py

@@ -85,7 +85,7 @@ def get_loss(self, loss: dict, lr: LearningRateExp) -> Loss:
         ----------
         loss : dict
             the loss dict
-        lr : LearningRateExp
+        lr : LearningRateSchedule
             the learning rate
 
         Returns

deepmd/tf/fit/polar.py

@@ -50,7 +50,7 @@
 )
 
 if TYPE_CHECKING:
-    from deepmd.tf.train.learning_rate import (
+    from deepmd.tf.utils.learning_rate import (
         LearningRateExp,
     )
 
@@ -880,7 +880,7 @@ def get_loss(self, loss: dict, lr: "LearningRateExp") -> Loss:
         ----------
         loss : dict
             the loss dict
-        lr : LearningRateExp
+        lr : LearningRateSchedule
             the learning rate
 
         Returns

deepmd/tf/model/model.py

@@ -18,7 +18,7 @@
         Self,
     )
 
-    from deepmd.tf.train.learning_rate import (
+    from deepmd.tf.utils.learning_rate import (
         LearningRateExp,
     )