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fix(c): call C++ interface without atomic properties when they are not requested #4010

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Merged
wanghan-iapcm merged 2 commits into from
Jul 26, 2024
Merged

fix(c): call C++ interface without atomic properties when they are not requested #4010

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fix(c): call C++ interface without atomic properties when they are no…
njzjz Jul 23, 2024
2e6022e
Merge branch 'devel' into c-atomic
njzjz Jul 24, 2024
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53 changes: 42 additions & 11 deletions source/api_c/src/c_api.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -199,8 +199,13 @@ inline void DP_DeepPotCompute_variant(DP_DeepPot* dp,
std::vector<double> e;
std::vector<VALUETYPE> f, v, ae, av;

DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_,
fparam_, aparam_));
if (atomic_energy || atomic_virial) {
DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_,
fparam_, aparam_));
} else {
DP_REQUIRES_OK(
dp, dp->dp.compute(e, f, v, coord_, atype_, cell_, fparam_, aparam_));
}
// copy from C++ vectors to C arrays, if not NULL pointer
if (energy) {
std::copy(e.begin(), e.end(), energy);
Expand Down Expand Up @@ -286,8 +291,14 @@ inline void DP_DeepPotComputeNList_variant(DP_DeepPot* dp,
std::vector<double> e;
std::vector<VALUETYPE> f, v, ae, av;

DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_,
nghost, nlist->nl, ago, fparam_, aparam_));
if (atomic_energy || atomic_virial) {
DP_REQUIRES_OK(
dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_, nghost,
nlist->nl, ago, fparam_, aparam_));
} else {
DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, coord_, atype_, cell_, nghost,
nlist->nl, ago, fparam_, aparam_));
}
// copy from C++ vectors to C arrays, if not NULL pointer
if (energy) {
std::copy(e.begin(), e.end(), energy);
Expand Down Expand Up @@ -468,8 +479,13 @@ void DP_DeepPotModelDeviCompute_variant(DP_DeepPotModelDevi* dp,
std::vector<double> e;
std::vector<std::vector<VALUETYPE>> f, v, ae, av;

DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_,
fparam_, aparam_));
if (atomic_energy || atomic_virial) {
DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_,
fparam_, aparam_));
} else {
DP_REQUIRES_OK(
dp, dp->dp.compute(e, f, v, coord_, atype_, cell_, fparam_, aparam_));
}
// 2D vector to 2D array, flatten first
if (energy) {
std::copy(e.begin(), e.end(), energy);
Expand Down Expand Up @@ -567,8 +583,14 @@ void DP_DeepPotModelDeviComputeNList_variant(DP_DeepPotModelDevi* dp,
std::vector<double> e;
std::vector<std::vector<VALUETYPE>> f, v, ae, av;

DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_,
nghost, nlist->nl, ago, fparam_, aparam_));
if (atomic_energy || atomic_virial) {
DP_REQUIRES_OK(
dp, dp->dp.compute(e, f, v, ae, av, coord_, atype_, cell_, nghost,
nlist->nl, ago, fparam_, aparam_));
} else {
DP_REQUIRES_OK(dp, dp->dp.compute(e, f, v, coord_, atype_, cell_, nghost,
nlist->nl, ago, fparam_, aparam_));
}
// 2D vector to 2D array, flatten first
if (energy) {
std::copy(e.begin(), e.end(), energy);
Expand Down Expand Up @@ -744,7 +766,11 @@ inline void DP_DeepTensorCompute_variant(DP_DeepTensor* dt,
}
std::vector<VALUETYPE> t, f, v, at, av;

DP_REQUIRES_OK(dt, dt->dt.compute(t, f, v, at, av, coord_, atype_, cell_));
if (atomic_virial || atomic_tensor) {
DP_REQUIRES_OK(dt, dt->dt.compute(t, f, v, at, av, coord_, atype_, cell_));
} else {
DP_REQUIRES_OK(dt, dt->dt.compute(t, f, v, coord_, atype_, cell_));
}
// copy from C++ vectors to C arrays, if not NULL pointer
if (global_tensor) {
std::copy(t.begin(), t.end(), global_tensor);
Expand Down Expand Up @@ -816,8 +842,13 @@ inline void DP_DeepTensorComputeNList_variant(DP_DeepTensor* dt,
}
std::vector<VALUETYPE> t, f, v, at, av;

DP_REQUIRES_OK(dt, dt->dt.compute(t, f, v, at, av, coord_, atype_, cell_,
nghost, nlist->nl));
if (atomic_virial || atomic_tensor) {
DP_REQUIRES_OK(dt, dt->dt.compute(t, f, v, at, av, coord_, atype_, cell_,
nghost, nlist->nl));
} else {
DP_REQUIRES_OK(
dt, dt->dt.compute(t, f, v, coord_, atype_, cell_, nghost, nlist->nl));
}
// copy from C++ vectors to C arrays, if not NULL pointer
if (global_tensor) {
std::copy(t.begin(), t.end(), global_tensor);
Expand Down