Mix batch 0429

.gitignore

@@ -73,3 +73,10 @@ frozen_model.*
 
 # Test system directories
 system/
+
+temp/
+test_mptraj/
+pkl/
+history/
+deepmd-kit/
+*.hdf5

deepmd/pt/entrypoints/main.py

@@ -167,21 +167,25 @@ def _make_dp_loader_set(
         # LMDB path: single string → LmdbDataset
         if isinstance(training_systems, str) and is_lmdb(training_systems):
             auto_prob = training_dataset_params.get("auto_prob", None)
+            mixed_batch = training_dataset_params.get("mixed_batch", False)
             train_data_single = LmdbDataset(
                 training_systems,
                 model_params_single["type_map"],
                 training_dataset_params["batch_size"],
+                mixed_batch=mixed_batch,
                 auto_prob_style=auto_prob,
             )
             if (
                 validation_systems is not None
                 and isinstance(validation_systems, str)
                 and is_lmdb(validation_systems)
             ):
+                val_mixed_batch = validation_dataset_params.get("mixed_batch", False)
                 validation_data_single = LmdbDataset(
                     validation_systems,
                     model_params_single["type_map"],
                     validation_dataset_params["batch_size"],
+                    mixed_batch=val_mixed_batch,
                 )
             elif validation_systems is not None:
                 validation_data_single = _make_dp_loader_set(

deepmd/pt/loss/ener.py

@@ -224,7 +224,20 @@ def forward(
         more_loss = {}
         # more_loss['log_keys'] = []  # showed when validation on the fly
         # more_loss['test_keys'] = []  # showed when doing dp test
-        atom_norm = 1.0 / natoms
+
+        # Detect mixed batch format
+        is_mixed_batch = "ptr" in input_dict and input_dict["ptr"] is not None
+
+        # For mixed batch, compute per-frame atom_norm and average
+        if is_mixed_batch:
+            ptr = input_dict["ptr"]
+            nframes = ptr.numel() - 1
+            # Compute natoms for each frame
+            natoms_per_frame = ptr[1:] - ptr[:-1]  # [nframes]
+            # Average atom_norm across frames
+            atom_norm = torch.mean(1.0 / natoms_per_frame.float())
+        else:
+            atom_norm = 1.0 / natoms
         if self.has_e and "energy" in model_pred and "energy" in label:
             energy_pred = model_pred["energy"]
             energy_label = label["energy"]

deepmd/pt/model/atomic_model/dp_atomic_model.py

@@ -318,6 +318,137 @@ def forward_atomic(
             )
         return fit_ret
 
+    def forward_common_atomic_flat(
+        self,
+        extended_coord: torch.Tensor,
+        extended_atype: torch.Tensor,
+        extended_batch: torch.Tensor,
+        nlist: torch.Tensor,
+        mapping: torch.Tensor,
+        batch: torch.Tensor,
+        ptr: torch.Tensor,
+        fparam: torch.Tensor | None = None,
+        aparam: torch.Tensor | None = None,
+        extended_ptr: torch.Tensor | None = None,
+        central_ext_index: torch.Tensor | None = None,
+        nlist_ext: torch.Tensor | None = None,
+        a_nlist: torch.Tensor | None = None,
+        a_nlist_ext: torch.Tensor | None = None,
+        nlist_mask: torch.Tensor | None = None,
+        a_nlist_mask: torch.Tensor | None = None,
+        edge_index: torch.Tensor | None = None,
+        angle_index: torch.Tensor | None = None,
+    ) -> dict[str, torch.Tensor]:
+        """Forward pass with flat batch format.
+
+        Parameters
+        ----------
+        extended_coord : torch.Tensor
+            Extended coordinates [total_extended_atoms, 3].
+        extended_atype : torch.Tensor
+            Extended atom types [total_extended_atoms].
+        extended_batch : torch.Tensor
+            Frame assignment for extended atoms [total_extended_atoms].
+        nlist : torch.Tensor
+            Neighbor list [total_atoms, nnei].
+        mapping : torch.Tensor
+            Extended atom -> local flat index mapping [total_extended_atoms].
+        batch : torch.Tensor
+            Frame assignment for local atoms [total_atoms].
+        ptr : torch.Tensor
+            Frame boundaries [nframes + 1].
+        fparam : torch.Tensor | None
+            Frame parameters [nframes, ndf].
+        aparam : torch.Tensor | None
+            Atomic parameters [total_atoms, nda].
+        central_ext_index : torch.Tensor | None
+            Extended-atom indices corresponding to local atoms.
+        nlist_ext, a_nlist_ext : torch.Tensor | None
+            Edge and angle neighbor lists indexing concatenated extended atoms.
+        nlist_mask, a_nlist_mask : torch.Tensor | None
+            Valid-neighbor masks for flat edge and angle neighbor lists.
+        edge_index, angle_index : torch.Tensor | None
+            Dynamic graph indices produced by the flat graph preprocessor.
+
+        Returns
+        -------
+        result_dict : dict[str, torch.Tensor]
+            Model predictions in flat format.
+        """
+        if self.do_grad_r() or self.do_grad_c():
+            extended_coord.requires_grad_(True)
+
+        # Descriptor and fitting both consume the flat atom layout.
+        descriptor_out = self.descriptor.forward_flat(
+            extended_coord,
+            extended_atype,
+            extended_batch,
+            nlist,
+            mapping,
+            batch,
+            ptr,
+            fparam=fparam if self.add_chg_spin_ebd else None,
+            central_ext_index=central_ext_index,
+            nlist_ext=nlist_ext,
+            a_nlist=a_nlist,
+            a_nlist_ext=a_nlist_ext,
+            nlist_mask=nlist_mask,
+            a_nlist_mask=a_nlist_mask,
+            edge_index=edge_index,
+            angle_index=angle_index,
+        )
+
+        descriptor = descriptor_out.get("descriptor")
+        rot_mat = descriptor_out.get("rot_mat")
+        g2 = descriptor_out.get("g2")
+        h2 = descriptor_out.get("h2")
+
+        if self.enable_eval_descriptor_hook:
+            self.eval_descriptor_list.append(descriptor.detach())
+
+        if central_ext_index is None:
+            from deepmd.pt.utils.nlist import get_central_ext_index
+
+            central_ext_index = get_central_ext_index(extended_batch, ptr)
+            atype = extended_atype[central_ext_index]
+        else:
+            atype = extended_atype[central_ext_index]
+
+        fit_ret = self.fitting_net.forward_flat(
+            descriptor,
+            atype,
+            batch,
+            ptr,
+            gr=rot_mat,
+            g2=g2,
+            h2=h2,
+            fparam=fparam,
+            aparam=aparam,
+        )
+        fit_ret = self.apply_out_stat(fit_ret, atype)
+
+        atom_mask = self.make_atom_mask(atype).to(torch.int32)
+        if self.atom_excl is not None:
+            atom_mask *= self.atom_excl(atype.unsqueeze(0)).squeeze(0)
+
+        for kk in fit_ret.keys():
+            out_shape = fit_ret[kk].shape
+            out_shape2 = 1
+            for ss in out_shape[1:]:
+                out_shape2 *= ss
+            fit_ret[kk] = (
+                fit_ret[kk].reshape([out_shape[0], out_shape2]) * atom_mask[:, None]
+            ).view(out_shape)
+        fit_ret["mask"] = atom_mask
+
+        if self.enable_eval_fitting_last_layer_hook:
+            if "middle_output" in fit_ret:
+                self.eval_fitting_last_layer_list.append(
+                    fit_ret.pop("middle_output").detach()
+                )
+
+        return fit_ret
+
     def compute_or_load_stat(
         self,
         sampled_func: Callable[[], list[dict]],

deepmd/pt/model/descriptor/dpa3.py

@@ -591,6 +591,132 @@ def forward(
             sw.to(dtype=env.GLOBAL_PT_FLOAT_PRECISION) if sw is not None else None,
         )
 
+    def forward_flat(
+        self,
+        extended_coord: torch.Tensor,
+        extended_atype: torch.Tensor,
+        extended_batch: torch.Tensor,
+        nlist: torch.Tensor,
+        mapping: torch.Tensor,
+        batch: torch.Tensor,
+        ptr: torch.Tensor,
+        fparam: torch.Tensor | None = None,
+        central_ext_index: torch.Tensor | None = None,
+        nlist_ext: torch.Tensor | None = None,
+        a_nlist: torch.Tensor | None = None,
+        a_nlist_ext: torch.Tensor | None = None,
+        nlist_mask: torch.Tensor | None = None,
+        a_nlist_mask: torch.Tensor | None = None,
+        edge_index: torch.Tensor | None = None,
+        angle_index: torch.Tensor | None = None,
+    ) -> dict[str, torch.Tensor]:
+        """Compute the descriptor with flat batch format.
+
+        Parameters
+        ----------
+        extended_coord : torch.Tensor
+            Extended coordinates [total_extended_atoms, 3].
+        extended_atype : torch.Tensor
+            Extended atom types [total_extended_atoms].
+        extended_batch : torch.Tensor
+            Frame assignment for extended atoms [total_extended_atoms].
+        nlist : torch.Tensor
+            Neighbor list [total_atoms, nnei].
+        mapping : torch.Tensor
+            Extended atom -> local flat index mapping [total_extended_atoms].
+        batch : torch.Tensor
+            Frame assignment for local atoms [total_atoms].
+        ptr : torch.Tensor
+            Frame boundaries [nframes + 1].
+        fparam : torch.Tensor | None
+            Frame parameters [nframes, ndf].
+        central_ext_index : torch.Tensor | None
+            Extended-atom indices corresponding to local atoms.
+        nlist_ext, a_nlist_ext : torch.Tensor | None
+            Edge and angle neighbor lists indexing concatenated extended atoms.
+        nlist_mask, a_nlist_mask : torch.Tensor | None
+            Valid-neighbor masks for flat edge and angle neighbor lists.
+        edge_index, angle_index : torch.Tensor | None
+            Dynamic graph indices produced by the flat graph preprocessor.
+
+        Returns
+        -------
+        result : dict[str, torch.Tensor]
+            Dictionary containing:
+            - 'descriptor': [total_atoms, descriptor_dim]
+            - 'rot_mat': [total_atoms, e_dim, 3] or None
+            - 'g2': edge embedding or None
+            - 'h2': pair representation or None
+        """
+        extended_coord = extended_coord.to(dtype=self.prec)
+
+        # Flat batches embed all extended atoms, then gather central atoms.
+        node_ebd_ext = self.type_embedding(
+            extended_atype
+        )  # [total_extended_atoms, tebd_dim]
+
+        if self.add_chg_spin_ebd:
+            assert fparam is not None
+            assert self.chg_embedding is not None
+            assert self.spin_embedding is not None
+
+            # Expand frame-level charge/spin parameters to extended atoms.
+            charge = fparam[extended_batch, 0].to(dtype=torch.int64) + 100
+            spin = fparam[extended_batch, 1].to(dtype=torch.int64)
+            chg_ebd = self.chg_embedding(charge)
+            spin_ebd = self.spin_embedding(spin)
+            sys_cs_embd = self.act(
+                self.mix_cs_mlp(torch.cat((chg_ebd, spin_ebd), dim=-1))
+            )
+            node_ebd_ext = node_ebd_ext + sys_cs_embd
+
+        if central_ext_index is None:
+            from deepmd.pt.utils.nlist import get_central_ext_index
+
+            central_ext_index = get_central_ext_index(extended_batch, ptr)
+        node_ebd_inp = node_ebd_ext[central_ext_index]
+
+        node_ebd, edge_ebd, h2, rot_mat, sw = self.repflows.forward_flat(
+            nlist,
+            extended_coord,
+            extended_atype,
+            extended_batch,
+            node_ebd_ext,
+            mapping,
+            batch,
+            ptr,
+            central_ext_index=central_ext_index,
+            nlist_ext=nlist_ext,
+            a_nlist=a_nlist,
+            a_nlist_ext=a_nlist_ext,
+            nlist_mask=nlist_mask,
+            a_nlist_mask=a_nlist_mask,
+            edge_index=edge_index,
+            angle_index=angle_index,
+        )
+
+        if self.concat_output_tebd:
+            node_ebd = torch.cat([node_ebd, node_ebd_inp], dim=-1)
+
+        return {
+            "descriptor": node_ebd.to(dtype=env.GLOBAL_PT_FLOAT_PRECISION),
+            "rot_mat": (
+                rot_mat.to(dtype=env.GLOBAL_PT_FLOAT_PRECISION)
+                if rot_mat is not None
+                else None
+            ),
+            "g2": (
+                edge_ebd.to(dtype=env.GLOBAL_PT_FLOAT_PRECISION)
+                if edge_ebd is not None
+                else None
+            ),
+            "h2": (
+                h2.to(dtype=env.GLOBAL_PT_FLOAT_PRECISION)
+                if h2 is not None
+                else None
+            ),
+        }
+
     @classmethod
     def update_sel(
         cls,