Revert "fix: bugs in uts for property fit (deepmodeling#4120)"

This reverts commit 96ed5df.

Author: theAfish

backend/read_env.py

@@ -60,8 +60,6 @@ def get_argument_from_env() -> Tuple[str, list, list, dict, str, str]:
         cmake_minimum_required_version = "3.21"
         cmake_args.append("-DUSE_ROCM_TOOLKIT:BOOL=TRUE")
         rocm_root = os.environ.get("ROCM_ROOT")
-        if not rocm_root:
-            rocm_root = os.environ.get("ROCM_PATH")
         if rocm_root:
             cmake_args.append(f"-DCMAKE_HIP_COMPILER_ROCM_ROOT:STRING={rocm_root}")
         hipcc_flags = os.environ.get("HIP_HIPCC_FLAGS")

deepmd/pt/train/training.py

@@ -392,6 +392,21 @@ def get_lr(lr_params):
         # JIT
         if JIT:
             self.model = torch.jit.script(self.model)
+        
+                # Initialize the fparam
+        if model_params["fitting_net"]["numb_fparam"] > 0:
+            nbatches = 10
+            datasets = training_data.systems
+            dataloaders = training_data.dataloaders
+            fparams = []
+            for i in range(len(datasets)):
+                iterator = iter(dataloaders[i])
+                numb_batches = min(nbatches, len(dataloaders[i]))
+                for _ in range(numb_batches):
+                    stat_data = next(iterator)
+                    fparams.append(stat_data['fparam'])
+            fparams = torch.tensor(fparams)
+            init_fparam(self.model, fparams)
 
         # Model Wrapper
         self.wrapper = ModelWrapper(self.model, self.loss, model_params=model_params)
@@ -1212,6 +1227,12 @@ def get_additional_data_requirement(_model):
     return additional_data_requirement
 
 
+def init_fparam(_model, fparams):
+    fitting = _model.get_fitting_net()
+    fitting['fparam_avg'] = torch.unsqueeze(torch.mean(fparams, dim=0), dim=-1).to(DEVICE)
+    fitting['fparam_inv_std'] = torch.unsqueeze(1. / torch.std(fparams, dim=0), dim=-1).to(DEVICE)
+
+
 def get_loss(loss_params, start_lr, _ntypes, _model):
     loss_type = loss_params.get("type", "ener")
     if loss_type == "ener":

doc/install/install-from-source.md

@@ -155,8 +155,7 @@ The path to the CUDA toolkit directory. CUDA 9.0 or later is supported. NVCC is
 
 **Type**: Path; **Default**: Detected automatically
 
-The path to the ROCM toolkit directory. If `ROCM_ROOT` is not set, it will look for `ROCM_PATH`; if `ROCM_PATH` is also not set, it will be detected using `hipconfig --rocmpath`.
-
+The path to the ROCM toolkit directory.
 :::
 
 :::{envvar} DP_ENABLE_TENSORFLOW