fix(c++): fix NULL type in custom op

source/api_cc/include/common.h

@@ -102,6 +102,9 @@ void select_real_atoms_coord(std::vector<VALUETYPE>& dcoord,
                              const int& nall,
                              const bool aparam_nall = false);
 
+void select_real_atoms_sendlist(const deepmd::InputNlist& inlist,
+                                const std::vector<int>& fwd_map);
+
 /**
  * @brief Apply the given map to a vector.
  * @param[out] out The output vector.

source/api_cc/src/DeepPotPD.cc

@@ -399,6 +399,7 @@ void DeepPotPD::compute(ENERGYVTYPE& ener,
       auto sendlist_tensor = predictor_fl->GetInputHandle("send_list");
 
       int nswap = lmp_list.nswap;
+      select_real_atoms_sendlist(lmp_list, fwd_map);
       sendproc_tensor->Reshape({nswap});
       sendproc_tensor->CopyFromCpu(lmp_list.sendproc);
 

source/api_cc/src/DeepPotPT.cc

@@ -212,6 +212,7 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
     nlist_data.padding();
     if (do_message_passing) {
       int nswap = lmp_list.nswap;
+      select_real_atoms_sendlist(lmp_list, fwd_map);
       torch::Tensor sendproc_tensor =
           torch::from_blob(lmp_list.sendproc, {nswap}, int32_option);
       torch::Tensor recvproc_tensor =

source/api_cc/src/DeepSpinPT.cc

@@ -182,6 +182,7 @@ void DeepSpinPT::compute(ENERGYVTYPE& ener,
     nlist_data.padding();
     if (do_message_passing) {
       int nswap = lmp_list.nswap;
+      select_real_atoms_sendlist(lmp_list, fwd_map);
       torch::Tensor sendproc_tensor =
           torch::from_blob(lmp_list.sendproc, {nswap}, int32_option);
       torch::Tensor recvproc_tensor =

source/api_cc/src/common.cc

@@ -232,6 +232,31 @@ template void deepmd::select_real_atoms_coord<float>(
     const int& nall,
     const bool aparam_nall);
 
+void deepmd::select_real_atoms_sendlist(const deepmd::InputNlist& inlist,
+                                        const std::vector<int>& fwd_map) {
+  int nswap = inlist.nswap;
+  std::vector<std::vector<int>> sendlist_new;
+  sendlist_new.resize(nswap);
+  // select real atoms in sendlist
+  for (int s = 0; s < nswap; ++s) {
+    int cnt = 0;
+    sendlist_new[s].reserve(inlist.sendnum[s]);
+    for (int k = 0; k < inlist.sendnum[s]; ++k) {
+      const int old_idx = inlist.sendlist[s][k];
+      int mapped = (old_idx >= 0 && old_idx < (int)fwd_map.size())
+                       ? fwd_map[old_idx]
+                       : -1;
+      if (mapped >= 0) {
+        sendlist_new[s].push_back(mapped);
+        ++cnt;
+      }
+    }
+    std::memcpy(inlist.sendlist[s], sendlist_new[s].data(), cnt * sizeof(int));
+    inlist.sendnum[s] = cnt;
+    inlist.recvnum[s] = cnt;
+  }
+}
+
 void deepmd::NeighborListData::copy_from_nlist(const InputNlist& inlist,
                                                const int natoms) {
   int inum = natoms >= 0 ? natoms : inlist.inum;

source/lmp/tests/test_lammps_dpa_pt.py

@@ -495,6 +495,12 @@ def test_pair_deepmd_type_map(lammps_type_map) -> None:
     lammps_type_map.run(1)
 
 
+def test_pair_deepmd_type_map_with_null(lammps_type_map) -> None:
+    lammps_type_map.pair_style(f"deepmd {pb_file.resolve()}")
+    lammps_type_map.pair_coeff("* * H NULL")
+    lammps_type_map.run(0)
+
+
 def test_pair_deepmd_real(lammps_real) -> None:
     lammps_real.pair_style(f"deepmd {pb_file.resolve()}")
     lammps_real.pair_coeff("* *")