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Merge branch 'devel' into cc-datamodifier-refactor
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Signed-off-by: Jinzhe Zeng <[email protected]>
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@njzjz
njzjz authored Jan 17, 2024
2 parents 807cdbe + ed76cff commit 0f72b88
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Showing 66 changed files with 219 additions and 214 deletions.
70 changes: 35 additions & 35 deletions source/api_c/include/deepmd.hpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -644,8 +644,8 @@ class DeepPot {
const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr;
const int *atype_ = &atype[0];
double *ener_ = _DP_Get_Energy_Pointer(ener, nframes);
force.resize(nframes * natoms * 3);
virial.resize(nframes * 9);
force.resize(static_cast<size_t>(nframes) * natoms * 3);
virial.resize(static_cast<size_t>(nframes) * 9);
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
std::vector<VALUETYPE> fparam_, aparam_;
Expand Down Expand Up @@ -706,10 +706,10 @@ class DeepPot {
const int *atype_ = &atype[0];

double *ener_ = _DP_Get_Energy_Pointer(ener, nframes);
force.resize(nframes * natoms * 3);
virial.resize(nframes * 9);
atom_energy.resize(nframes * natoms);
atom_virial.resize(nframes * natoms * 9);
force.resize(static_cast<size_t>(nframes) * natoms * 3);
virial.resize(static_cast<size_t>(nframes) * 9);
atom_energy.resize(static_cast<size_t>(nframes) * natoms);
atom_virial.resize(static_cast<size_t>(nframes) * natoms * 9);
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
VALUETYPE *atomic_ener_ = &atom_energy[0];
Expand Down Expand Up @@ -774,8 +774,8 @@ class DeepPot {
const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr;
const int *atype_ = &atype[0];
double *ener_ = _DP_Get_Energy_Pointer(ener, nframes);
force.resize(nframes * natoms * 3);
virial.resize(nframes * 9);
force.resize(static_cast<size_t>(nframes) * natoms * 3);
virial.resize(static_cast<size_t>(nframes) * 9);
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
std::vector<VALUETYPE> fparam_, aparam_;
Expand Down Expand Up @@ -845,10 +845,10 @@ class DeepPot {
const int *atype_ = &atype[0];

double *ener_ = _DP_Get_Energy_Pointer(ener, nframes);
force.resize(nframes * natoms * 3);
virial.resize(nframes * 9);
atom_energy.resize(nframes * natoms);
atom_virial.resize(nframes * natoms * 9);
force.resize(static_cast<size_t>(nframes) * natoms * 3);
virial.resize(static_cast<size_t>(nframes) * 9);
atom_energy.resize(static_cast<size_t>(nframes) * natoms);
atom_virial.resize(static_cast<size_t>(nframes) * natoms * 9);
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
VALUETYPE *atomic_ener_ = &atom_energy[0];
Expand Down Expand Up @@ -910,8 +910,8 @@ class DeepPot {
const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr;
const int *atype_ = &atype[0];
double *ener_ = _DP_Get_Energy_Pointer(ener, nframes);
force.resize(nframes * natoms * 3);
virial.resize(nframes * 9);
force.resize(static_cast<size_t>(nframes) * natoms * 3);
virial.resize(static_cast<size_t>(nframes) * 9);
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
std::vector<VALUETYPE> fparam_, aparam_;
Expand Down Expand Up @@ -972,10 +972,10 @@ class DeepPot {
const int *atype_ = &atype[0];

double *ener_ = _DP_Get_Energy_Pointer(ener, nframes);
force.resize(nframes * natoms * 3);
virial.resize(nframes * 9);
atom_energy.resize(nframes * natoms);
atom_virial.resize(nframes * natoms * 9);
force.resize(static_cast<size_t>(nframes) * natoms * 3);
virial.resize(static_cast<size_t>(nframes) * 9);
atom_energy.resize(static_cast<size_t>(nframes) * natoms);
atom_virial.resize(static_cast<size_t>(nframes) * natoms * 9);
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
VALUETYPE *atomic_ener_ = &atom_energy[0];
Expand Down Expand Up @@ -1079,7 +1079,7 @@ class DeepPot {
const int &dparam,
const std::vector<VALUETYPE> &param) const {
if (param.size() == dparam) {
out_param.resize(nframes * dparam);
out_param.resize(static_cast<size_t>(nframes) * dparam);
for (int ii = 0; ii < nframes; ++ii) {
std::copy(param.begin(), param.end(), out_param.begin() + ii * dparam);
}
Expand Down Expand Up @@ -1210,7 +1210,7 @@ class DeepPotModelDevi {
virial.resize(numb_models);
for (int i = 0; i < numb_models; i++) {
ener[i] = energy_flat[i];
force[i].resize(natoms * 3);
force[i].resize(static_cast<size_t>(natoms) * 3);
virial[i].resize(9);
for (int j = 0; j < natoms * 3; j++) {
force[i][j] = force_flat[i * natoms * 3 + j];
Expand Down Expand Up @@ -1292,10 +1292,10 @@ class DeepPotModelDevi {
atom_virial.resize(numb_models);
for (int i = 0; i < numb_models; i++) {
ener[i] = energy_flat[i];
force[i].resize(natoms * 3);
force[i].resize(static_cast<size_t>(natoms) * 3);
virial[i].resize(9);
atom_energy[i].resize(natoms);
atom_virial[i].resize(natoms * 9);
atom_virial[i].resize(static_cast<size_t>(natoms) * 9);
for (int j = 0; j < natoms * 3; j++) {
force[i][j] = force_flat[i * natoms * 3 + j];
}
Expand Down Expand Up @@ -1496,7 +1496,7 @@ class DeepPotModelDevi {
const int &dparam,
const std::vector<VALUETYPE> &param) const {
if (param.size() == dparam) {
out_param.resize(nframes * dparam);
out_param.resize(static_cast<size_t>(nframes) * dparam);
for (int ii = 0; ii < nframes; ++ii) {
std::copy(param.begin(), param.end(), out_param.begin() + ii * dparam);
}
Expand Down Expand Up @@ -1653,8 +1653,8 @@ class DeepTensor {
const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr;
const int *atype_ = &atype[0];
global_tensor.resize(odim);
force.resize(odim * natoms * 3);
virial.resize(odim * 9);
force.resize(static_cast<size_t>(odim) * natoms * 3);
virial.resize(static_cast<size_t>(odim) * 9);
VALUETYPE *global_tensor_ = &global_tensor[0];
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
Expand Down Expand Up @@ -1697,9 +1697,9 @@ class DeepTensor {
const int *atype_ = &atype[0];

global_tensor.resize(odim);
force.resize(odim * natoms * 3);
virial.resize(odim * 9);
atom_virial.resize(odim * natoms * 9);
force.resize(static_cast<size_t>(odim) * natoms * 3);
virial.resize(static_cast<size_t>(odim) * 9);
atom_virial.resize(static_cast<size_t>(odim) * natoms * 9);
VALUETYPE *global_tensor_ = &global_tensor[0];
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
Expand Down Expand Up @@ -1752,8 +1752,8 @@ class DeepTensor {
const VALUETYPE *box_ = !box.empty() ? &box[0] : nullptr;
const int *atype_ = &atype[0];
global_tensor.resize(odim);
force.resize(odim * natoms * 3);
virial.resize(odim * 9);
force.resize(static_cast<size_t>(odim) * natoms * 3);
virial.resize(static_cast<size_t>(odim) * 9);
VALUETYPE *global_tensor_ = &global_tensor[0];
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
Expand Down Expand Up @@ -1800,9 +1800,9 @@ class DeepTensor {
const int *atype_ = &atype[0];

global_tensor.resize(odim);
force.resize(odim * natoms * 3);
virial.resize(odim * 9);
atom_virial.resize(odim * natoms * 9);
force.resize(static_cast<size_t>(odim) * natoms * 3);
virial.resize(static_cast<size_t>(odim) * 9);
atom_virial.resize(static_cast<size_t>(odim) * natoms * 9);
VALUETYPE *global_tensor_ = &global_tensor[0];
VALUETYPE *force_ = &force[0];
VALUETYPE *virial_ = &virial[0];
Expand Down Expand Up @@ -1954,7 +1954,7 @@ class DipoleChargeModifier {
const int *dpairs = reinterpret_cast<const int *>(&pairs[0]);
const VALUETYPE *delef = &delef_[0];

dfcorr_.resize(natoms * 3);
dfcorr_.resize(static_cast<size_t>(natoms) * 3);
dvcorr_.resize(9);
VALUETYPE *dfcorr = &dfcorr_[0];
VALUETYPE *dvcorr = &dvcorr_[0];
Expand Down Expand Up @@ -2071,7 +2071,7 @@ void select_map(std::vector<VT> &out,
nall2++;
}
}
out.resize(nall2 * stride);
out.resize(static_cast<size_t>(nall2) * stride);
DP_SelectMapInt(&in[0], &fwd_map[0], stride, nall1, nall2, &out[0]);
};

Expand Down
2 changes: 1 addition & 1 deletion source/api_c/tests/test_deepdipole_hpp.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -234,7 +234,7 @@ class TestInferDeepDipoleNew : public ::testing::Test {
}
}

expected_gv.resize(odim * 9);
expected_gv.resize(static_cast<size_t>(odim) * 9);
for (int kk = 0; kk < odim; ++kk) {
for (int ii = 0; ii < natoms; ++ii) {
for (int dd = 0; dd < 9; ++dd) {
Expand Down
2 changes: 1 addition & 1 deletion source/api_c/tests/test_deeppolar_hpp.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -466,7 +466,7 @@ class TestInferDeepPolarNew : public ::testing::Test {
}
}

expected_gv.resize(odim * 9);
expected_gv.resize(static_cast<size_t>(odim) * 9);
for (int kk = 0; kk < odim; ++kk) {
for (int ii = 0; ii < natoms; ++ii) {
for (int dd = 0; dd < 9; ++dd) {
Expand Down
4 changes: 2 additions & 2 deletions source/api_c/tests/test_deeppot_a_fparam_aparam_nframes.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -126,7 +126,7 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test {
EXPECT_EQ(nframes * natoms * 3, expected_f.size());
EXPECT_EQ(nframes * natoms * 9, expected_v.size());
expected_tot_e.resize(nframes);
expected_tot_v.resize(nframes * 9);
expected_tot_v.resize(static_cast<size_t>(nframes) * 9);
std::fill(expected_tot_e.begin(), expected_tot_e.end(), 0.);
std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.);
for (int kk = 0; kk < nframes; ++kk) {
Expand Down Expand Up @@ -767,7 +767,7 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test {
EXPECT_EQ(nframes * natoms * 3, expected_f.size());
EXPECT_EQ(nframes * natoms * 9, expected_v.size());
expected_tot_e.resize(nframes);
expected_tot_v.resize(nframes * 9);
expected_tot_v.resize(static_cast<size_t>(nframes) * 9);
std::fill(expected_tot_e.begin(), expected_tot_e.end(), 0.);
std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.);
for (int kk = 0; kk < nframes; ++kk) {
Expand Down
4 changes: 2 additions & 2 deletions source/api_c/tests/test_deeppot_a_nframes_hpp.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -119,7 +119,7 @@ class TestInferDeepPotANFrames : public ::testing::Test {
EXPECT_EQ(nframes * natoms * 3, expected_f.size());
EXPECT_EQ(nframes * natoms * 9, expected_v.size());
expected_tot_e.resize(nframes);
expected_tot_v.resize(nframes * 9);
expected_tot_v.resize(static_cast<size_t>(nframes) * 9);
std::fill(expected_tot_e.begin(), expected_tot_e.end(), 0.);
std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.);
for (int kk = 0; kk < nframes; ++kk) {
Expand Down Expand Up @@ -728,7 +728,7 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test {
EXPECT_EQ(nframes * natoms * 3, expected_f.size());
EXPECT_EQ(nframes * natoms * 9, expected_v.size());
expected_tot_e.resize(nframes);
expected_tot_v.resize(nframes * 9);
expected_tot_v.resize(static_cast<size_t>(nframes) * 9);
std::fill(expected_tot_e.begin(), expected_tot_e.end(), 0.);
std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.);
for (int kk = 0; kk < nframes; ++kk) {
Expand Down
2 changes: 1 addition & 1 deletion source/api_c/tests/test_utils.h
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Original file line number Diff line number Diff line change
Expand Up @@ -42,7 +42,7 @@ inline void _fold_back(std::vector<VALUETYPE> &out,
const int nall,
const int ndim,
const int nframes = 1) {
out.resize(nframes * nloc * ndim);
out.resize(static_cast<size_t>(nframes) * nloc * ndim);
_fold_back<VALUETYPE>(out.begin(), in.begin(), mapping, nloc, nall, ndim,
nframes);
}
Expand Down
1 change: 1 addition & 0 deletions source/api_cc/src/DataModifier.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,7 @@ void DipoleChargeModifier::init(const std::string& model,
inited = true;
}


template <typename VALUETYPE>
void DipoleChargeModifier::compute(
std::vector<VALUETYPE>& dfcorr_,
Expand Down
4 changes: 2 additions & 2 deletions source/api_cc/src/DeepTensor.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -253,7 +253,7 @@ void DeepTensor::run_model(
}

// component-wise virial
dvirial_.resize(odim * 9);
dvirial_.resize(static_cast<size_t>(odim) * 9);
for (unsigned ii = 0; ii < odim * 9; ++ii) {
dvirial_[ii] = ov(ii);
}
Expand All @@ -266,7 +266,7 @@ void DeepTensor::run_model(
std::vector<int> sel_srt = sel_fwd;
select_map<int>(sel_srt, sel_fwd, atommap.get_fwd_map(), 1);
std::remove(sel_srt.begin(), sel_srt.end(), -1);
datom_tensor_.resize(nsel * odim);
datom_tensor_.resize(static_cast<size_t>(nsel) * odim);
select_map<VALUETYPE>(datom_tensor_, datom_tensor, sel_srt, odim);

// component-wise atomic virial
Expand Down
11 changes: 6 additions & 5 deletions source/api_cc/src/common.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -171,14 +171,15 @@ void deepmd::select_real_atoms_coord(std::vector<VALUETYPE>& dcoord,
// resize to nall_real
nall_real = bkw_map.size();
nloc_real = nall_real - nghost_real;
dcoord.resize(nframes * nall_real * 3);
dcoord.resize(static_cast<size_t>(nframes) * nall_real * 3);
datype.resize(nall_real);
// fwd map
select_map<VALUETYPE>(dcoord, dcoord_, fwd_map, 3, nframes, nall_real, nall);
select_map<int>(datype, datype_, fwd_map, 1);
// aparam
if (daparam > 0) {
aparam.resize(nframes * (aparam_nall ? nall_real : nloc_real));
aparam.resize(static_cast<size_t>(nframes) *
(aparam_nall ? nall_real : nloc_real));
select_map<VALUETYPE>(aparam, aparam_, fwd_map, daparam, nframes,
(aparam_nall ? nall_real : nloc_real),
(aparam_nall ? nall : (nall - nghost)));
Expand Down Expand Up @@ -396,7 +397,7 @@ int deepmd::session_input_tensors(

TensorShape coord_shape;
coord_shape.AddDim(nframes);
coord_shape.AddDim(nall * 3);
coord_shape.AddDim(static_cast<int64_t>(nall) * 3);
TensorShape type_shape;
type_shape.AddDim(nframes);
type_shape.AddDim(nall);
Expand Down Expand Up @@ -540,7 +541,7 @@ int deepmd::session_input_tensors(

TensorShape coord_shape;
coord_shape.AddDim(nframes);
coord_shape.AddDim(nall * 3);
coord_shape.AddDim(static_cast<int64_t>(nall) * 3);
TensorShape type_shape;
type_shape.AddDim(nframes);
type_shape.AddDim(nall);
Expand Down Expand Up @@ -675,7 +676,7 @@ int deepmd::session_input_tensors_mixed_type(

TensorShape coord_shape;
coord_shape.AddDim(nframes);
coord_shape.AddDim(nall * 3);
coord_shape.AddDim(static_cast<int64_t>(nall) * 3);
TensorShape type_shape;
type_shape.AddDim(nframes);
type_shape.AddDim(nall);
Expand Down
2 changes: 1 addition & 1 deletion source/api_cc/tests/test_deepdipole.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -238,7 +238,7 @@ class TestInferDeepDipoleNew : public ::testing::Test {
}
}

expected_gv.resize(odim * 9);
expected_gv.resize(static_cast<size_t>(odim) * 9);
for (int kk = 0; kk < odim; ++kk) {
for (int ii = 0; ii < natoms; ++ii) {
for (int dd = 0; dd < 9; ++dd) {
Expand Down
2 changes: 1 addition & 1 deletion source/api_cc/tests/test_deeppolar.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -470,7 +470,7 @@ class TestInferDeepPolarNew : public ::testing::Test {
}
}

expected_gv.resize(odim * 9);
expected_gv.resize(static_cast<size_t>(odim) * 9);
for (int kk = 0; kk < odim; ++kk) {
for (int ii = 0; ii < natoms; ++ii) {
for (int dd = 0; dd < 9; ++dd) {
Expand Down
4 changes: 2 additions & 2 deletions source/api_cc/tests/test_deeppot_a_fparam_aparam_nframes.cc
View file
Original file line number Diff line number Diff line change
Expand Up @@ -127,7 +127,7 @@ class TestInferDeepPotAFparamAparamNFrames : public ::testing::Test {
EXPECT_EQ(nframes * natoms * 3, expected_f.size());
EXPECT_EQ(nframes * natoms * 9, expected_v.size());
expected_tot_e.resize(nframes);
expected_tot_v.resize(nframes * 9);
expected_tot_v.resize(static_cast<size_t>(nframes) * 9);
std::fill(expected_tot_e.begin(), expected_tot_e.end(), 0.);
std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.);
for (int kk = 0; kk < nframes; ++kk) {
Expand Down Expand Up @@ -768,7 +768,7 @@ class TestInferDeepPotAFparamAparamNFramesSingleParam : public ::testing::Test {
EXPECT_EQ(nframes * natoms * 3, expected_f.size());
EXPECT_EQ(nframes * natoms * 9, expected_v.size());
expected_tot_e.resize(nframes);
expected_tot_v.resize(nframes * 9);
expected_tot_v.resize(static_cast<size_t>(nframes) * 9);
std::fill(expected_tot_e.begin(), expected_tot_e.end(), 0.);
std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.);
for (int kk = 0; kk < nframes; ++kk) {
Expand Down
4 changes: 2 additions & 2 deletions source/api_cc/tests/test_deeppot_a_nframes.cc
View file
Original file line number Diff line number Diff line change
Expand Up @@ -123,7 +123,7 @@ class TestInferDeepPotANFrames : public ::testing::Test {
EXPECT_EQ(nframes * natoms * 3, expected_f.size());
EXPECT_EQ(nframes * natoms * 9, expected_v.size());
expected_tot_e.resize(nframes);
expected_tot_v.resize(nframes * 9);
expected_tot_v.resize(static_cast<size_t>(nframes) * 9);
std::fill(expected_tot_e.begin(), expected_tot_e.end(), 0.);
std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.);
for (int kk = 0; kk < nframes; ++kk) {
Expand Down Expand Up @@ -732,7 +732,7 @@ class TestInferDeepPotANFramesNoPbc : public ::testing::Test {
EXPECT_EQ(nframes * natoms * 3, expected_f.size());
EXPECT_EQ(nframes * natoms * 9, expected_v.size());
expected_tot_e.resize(nframes);
expected_tot_v.resize(nframes * 9);
expected_tot_v.resize(static_cast<size_t>(nframes) * 9);
std::fill(expected_tot_e.begin(), expected_tot_e.end(), 0.);
std::fill(expected_tot_v.begin(), expected_tot_v.end(), 0.);
for (int kk = 0; kk < nframes; ++kk) {
Expand Down
2 changes: 1 addition & 1 deletion source/api_cc/tests/test_utils.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -42,7 +42,7 @@ inline void _fold_back(std::vector<VALUETYPE> &out,
const int nall,
const int ndim,
const int nframes = 1) {
out.resize(nframes * nloc * ndim);
out.resize(static_cast<size_t>(nframes) * nloc * ndim);
_fold_back<VALUETYPE>(out.begin(), in.begin(), mapping, nloc, nall, ndim,
nframes);
}
Expand Down
10 changes: 5 additions & 5 deletions source/ipi/driver.cc
View file
Original file line number Diff line number Diff line change
Expand Up @@ -190,11 +190,11 @@ int main(int argc, char *argv[]) {
<< std::endl;
}

dcoord.resize(3 * natoms);
dforce.resize(3 * natoms, 0);
dcoord_tmp.resize(3 * natoms);
dforce_tmp.resize(3 * natoms, 0);
msg_buff = new double[3 * natoms];
dcoord.resize(3 * static_cast<size_t>(natoms));
dforce.resize(3 * static_cast<size_t>(natoms), 0);
dcoord_tmp.resize(3 * static_cast<size_t>(natoms));
dforce_tmp.resize(3 * static_cast<size_t>(natoms), 0);
msg_buff = new double[3 * static_cast<size_t>(natoms)];
}

// get coord
Expand Down
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