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fix(pt): keep mapping not none during lmp steps when nghost == 0 #4209

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merged 1 commit into from
Oct 15, 2024
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fix(pt): keep mapping not none during lmp steps when nghost == 0 #4209

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1 change: 1 addition & 0 deletions source/api_cc/include/DeepPotPT.h
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Expand Up @@ -338,6 +338,7 @@ class DeepPotPT : public DeepPotBase {
int do_message_passing; // 1:dpa2 model 0:others
bool gpu_enabled;
at::Tensor firstneigh_tensor;
c10::optional<torch::Tensor> mapping_tensor;
torch::Dict<std::string, torch::Tensor> comm_dict;
/**
* @brief Translate PyTorch exceptions to the DeePMD-kit exception.
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1 change: 0 additions & 1 deletion source/api_cc/src/DeepPotPT.cc
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Expand Up @@ -164,7 +164,6 @@ void DeepPotPT::compute(ENERGYVTYPE& ener,
std::vector<std::int64_t> atype_64(datype.begin(), datype.end());
at::Tensor atype_Tensor =
torch::from_blob(atype_64.data(), {1, nall_real}, int_option).to(device);
c10::optional<torch::Tensor> mapping_tensor;
if (ago == 0) {
nlist_data.copy_from_nlist(lmp_list);
nlist_data.shuffle_exclude_empty(fwd_map);
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