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Update deepmd.hpp
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@iProzd
iProzd committed Nov 7, 2024
1 parent 5f53a46 commit 223502d
Showing 1 changed file with 32 additions and 32 deletions.
64 changes: 32 additions & 32 deletions source/api_c/include/deepmd.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -993,10 +993,10 @@ class DeepPot : public DeepBaseModel {
}
dp = DP_NewDeepPotWithParam2(model.c_str(), gpu_rank, file_content.c_str(),
file_content.size());
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
dfparam = DP_DeepBaseModelGetDimFParam((DP_DeepBaseModel *)dp);
daparam = DP_DeepBaseModelGetDimAParam((DP_DeepBaseModel *)dp);
aparam_nall = DP_DeepBaseModelIsAParamNAll((DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepPotCheckOK, dp);
dfparam = DP_DeepPotGetDimFParam(dp);
daparam = DP_DeepPotGetDimAParam(dp);
aparam_nall = DP_DeepPotIsAParamNAll(dp);
dpbase = (DP_DeepBaseModel *)dp;
};

Expand Down Expand Up @@ -1054,7 +1054,7 @@ class DeepPot : public DeepBaseModel {
_DP_DeepPotCompute<VALUETYPE>(dp, nframes, natoms, coord_, atype_, box_,
fparam__, aparam__, ener_, force_, virial_,
nullptr, nullptr);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepPotCheckOK, dp);
};
/**
* @brief Evaluate the energy, force, virial, atomic energy, and atomic virial
Expand Down Expand Up @@ -1120,7 +1120,7 @@ class DeepPot : public DeepBaseModel {
_DP_DeepPotCompute<VALUETYPE>(dp, nframes, natoms, coord_, atype_, box_,
fparam__, aparam__, ener_, force_, virial_,
atomic_ener_, atomic_virial_);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepPotCheckOK, dp);
};

/**
Expand Down Expand Up @@ -1187,7 +1187,7 @@ class DeepPot : public DeepBaseModel {
_DP_DeepPotComputeNList<VALUETYPE>(
dp, nframes, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago,
fparam__, aparam__, ener_, force_, virial_, nullptr, nullptr);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepPotCheckOK, dp);
};
/**
* @brief Evaluate the energy, force, virial, atomic energy, and atomic virial
Expand Down Expand Up @@ -1263,7 +1263,7 @@ class DeepPot : public DeepBaseModel {
box_, nghost, lmp_list.nl, ago, fparam__,
aparam__, ener_, force_, virial_,
atomic_ener_, atomic_virial_);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepPotCheckOK, dp);
};
/**
* @brief Evaluate the energy, force and virial by using this DP with the
Expand Down Expand Up @@ -1320,7 +1320,7 @@ class DeepPot : public DeepBaseModel {
_DP_DeepPotComputeMixedType<VALUETYPE>(dp, nframes, natoms, coord_, atype_,
box_, fparam__, aparam__, ener_,
force_, virial_, nullptr, nullptr);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepPotCheckOK, dp);
};
/**
* @brief Evaluate the energy, force, virial, atomic energy, and atomic virial
Expand Down Expand Up @@ -1386,7 +1386,7 @@ class DeepPot : public DeepBaseModel {
_DP_DeepPotComputeMixedType<VALUETYPE>(
dp, nframes, natoms, coord_, atype_, box_, fparam__, aparam__, ener_,
force_, virial_, atomic_ener_, atomic_virial_);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepPotCheckOK, dp);
};

private:
Expand Down Expand Up @@ -1437,10 +1437,10 @@ class DeepSpin : public DeepBaseModel {
}
dp = DP_NewDeepSpinWithParam2(model.c_str(), gpu_rank, file_content.c_str(),
file_content.size());
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
dfparam = DP_DeepBaseModelGetDimFParam((DP_DeepBaseModel *)dp);
daparam = DP_DeepBaseModelGetDimAParam((DP_DeepBaseModel *)dp);
aparam_nall = DP_DeepBaseModelIsAParamNAll((DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepSpinCheckOK, dp);
dfparam = DP_DeepSpinGetDimFParam(dp);
daparam = DP_DeepSpinGetDimAParam(dp);
aparam_nall = DP_DeepSpinIsAParamNAll(dp);
dpbase = (DP_DeepBaseModel *)dp;
};

Expand Down Expand Up @@ -1507,7 +1507,7 @@ class DeepSpin : public DeepBaseModel {
_DP_DeepSpinCompute<VALUETYPE>(dp, nframes, natoms, coord_, spin_, atype_,
box_, fparam__, aparam__, ener_, force_,
force_mag_, virial_, nullptr, nullptr);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepSpinCheckOK, dp);
};

/**
Expand Down Expand Up @@ -1582,7 +1582,7 @@ class DeepSpin : public DeepBaseModel {
_DP_DeepSpinCompute<VALUETYPE>(
dp, nframes, natoms, coord_, spin_, atype_, box_, fparam__, aparam__,
ener_, force_, force_mag_, virial_, atomic_ener_, atomic_virial_);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepSpinCheckOK, dp);
};

/**
Expand Down Expand Up @@ -1657,7 +1657,7 @@ class DeepSpin : public DeepBaseModel {
atype_, box_, nghost, lmp_list.nl, ago,
fparam__, aparam__, ener_, force_,
force_mag_, virial_, nullptr, nullptr);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepSpinCheckOK, dp);
};

/**
Expand Down Expand Up @@ -1740,7 +1740,7 @@ class DeepSpin : public DeepBaseModel {
dp, nframes, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl,
ago, fparam__, aparam__, ener_, force_, force_mag_, virial_,
atomic_ener_, atomic_virial_);
DP_CHECK_OK(DP_DeepBaseModelCheckOK, (DP_DeepBaseModel *)dp);
DP_CHECK_OK(DP_DeepSpinCheckOK, dp);
};

private:
Expand Down Expand Up @@ -2015,11 +2015,11 @@ class DeepPotModelDevi : public DeepBaseModelDevi {
dp = DP_NewDeepPotModelDeviWithParam(
cstrings.data(), cstrings.size(), gpu_rank, c_file_contents.data(),
c_file_contents.size(), size_file_contents.data());
DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp);
DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp);
numb_models = models.size();
dfparam = DP_DeepBaseModelDeviGetDimFParam((DP_DeepBaseModelDevi *)dp);
daparam = DP_DeepBaseModelDeviGetDimAParam((DP_DeepBaseModelDevi *)dp);
aparam_nall = DP_DeepBaseModelDeviIsAParamNAll((DP_DeepBaseModelDevi *)dp);
dfparam = DP_DeepPotModelDeviGetDimFParam(dp);
daparam = DP_DeepPotModelDeviGetDimAParam(dp);
aparam_nall = DP_DeepPotModelDeviIsAParamNAll(dp);
dpbase = (DP_DeepBaseModelDevi *)dp;
};

Expand Down Expand Up @@ -2082,7 +2082,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi {
_DP_DeepPotModelDeviCompute<VALUETYPE>(dp, natoms, coord_, atype_, box_,
fparam__, aparam__, ener_, force_,
virial_, nullptr, nullptr);
DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp);
DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp);

// reshape
ener.resize(numb_models);
Expand Down Expand Up @@ -2167,7 +2167,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi {
_DP_DeepPotModelDeviCompute<VALUETYPE>(
dp, natoms, coord_, atype_, box_, fparam__, aparam__, ener_, force_,
virial_, atomic_ener_, atomic_virial_);
DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp);
DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp);

// reshape
ener.resize(numb_models);
Expand Down Expand Up @@ -2264,7 +2264,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi {
_DP_DeepPotModelDeviComputeNList<VALUETYPE>(
dp, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, fparam__,
aparam__, ener_, force_, virial_, nullptr, nullptr);
DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp);
DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp);

// reshape
ener.resize(numb_models);
Expand Down Expand Up @@ -2358,7 +2358,7 @@ class DeepPotModelDevi : public DeepBaseModelDevi {
_DP_DeepPotModelDeviComputeNList<VALUETYPE>(
dp, natoms, coord_, atype_, box_, nghost, lmp_list.nl, ago, fparam__,
aparam__, ener_, force_, virial_, atomic_ener_, atomic_virial_);
DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp);
DP_CHECK_OK(DP_DeepPotModelDeviCheckOK, dp);

// reshape
ener.resize(numb_models);
Expand Down Expand Up @@ -2447,11 +2447,11 @@ class DeepSpinModelDevi : public DeepBaseModelDevi {
dp = DP_NewDeepSpinModelDeviWithParam(
cstrings.data(), cstrings.size(), gpu_rank, c_file_contents.data(),
c_file_contents.size(), size_file_contents.data());
DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp);
DP_CHECK_OK(DP_DeepSpinModelDeviCheckOK, dp);
numb_models = models.size();
dfparam = DP_DeepBaseModelDeviGetDimFParam((DP_DeepBaseModelDevi *)dp);
daparam = DP_DeepBaseModelDeviGetDimAParam((DP_DeepBaseModelDevi *)dp);
aparam_nall = DP_DeepBaseModelDeviIsAParamNAll((DP_DeepBaseModelDevi *)dp);
dfparam = DP_DeepSpinModelDeviGetDimFParam(dp);
daparam = DP_DeepSpinModelDeviGetDimAParam(dp);
aparam_nall = DP_DeepSpinModelDeviIsAParamNAll(dp);
dpbase = (DP_DeepBaseModelDevi *)dp;
};
/**
Expand Down Expand Up @@ -2529,7 +2529,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi {
dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago,
fparam__, aparam__, ener_, force_, force_mag_, virial_, nullptr,
nullptr);
DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp);
DP_CHECK_OK(DP_DeepSpinModelDeviCheckOK, dp);
// reshape
ener.resize(numb_models);
force.resize(numb_models);
Expand Down Expand Up @@ -2636,7 +2636,7 @@ class DeepSpinModelDevi : public DeepBaseModelDevi {
dp, natoms, coord_, spin_, atype_, box_, nghost, lmp_list.nl, ago,
fparam__, aparam__, ener_, force_, force_mag_, virial_, atomic_ener_,
atomic_virial_);
DP_CHECK_OK(DP_DeepBaseModelDeviCheckOK, (DP_DeepBaseModelDevi *)dp);
DP_CHECK_OK(DP_DeepSpinModelDeviCheckOK, dp);
// reshape
ener.resize(numb_models);
force.resize(numb_models);
Expand Down

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