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add deepmd namespace for lib #422

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Merged
amcadmus merged 9 commits into from
Mar 19, 2021
Merged

add deepmd namespace for lib #422

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3017ab7
add deepmd namespace for lib
Mar 17, 2021
cccefd7
fix bug in tests
Mar 17, 2021
1228757
fix bugs in multi_device ops
Mar 17, 2021
9ec1786
namespace for tabulate and utilities
Mar 17, 2021
f38678f
fix bug : namespace in cuda compiling
Mar 17, 2021
71dc7a8
Merge pull request #19 from amcadmus/api
denghuilu Mar 19, 2021
53de560
fix bug of gpu namespace
denghuilu Mar 19, 2021
a8ada89
add namespace deepmd for gpu_cuda.h
denghuilu Mar 19, 2021
7eff74d
Merge pull request #4 from denghuilu/api
amcadmus Mar 19, 2021
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4 changes: 2 additions & 2 deletions source/api_cc/src/DeepPot.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -908,7 +908,7 @@ compute_std_f (std::vector<VALUETYPE> & std,
vdiff[0] = tmp_f[0] - tmp_avg[0];
vdiff[1] = tmp_f[1] - tmp_avg[1];
vdiff[2] = tmp_f[2] - tmp_avg[2];
std[jj] += dot3(vdiff, vdiff);
std[jj] += deepmd::dot3(vdiff, vdiff);
}
}

Expand All @@ -931,7 +931,7 @@ compute_relative_std_f (std::vector<VALUETYPE> &std,
vdiff[0] = tmp_avg[0];
vdiff[1] = tmp_avg[1];
vdiff[2] = tmp_avg[2];
VALUETYPE f_norm = sqrt(dot3(vdiff, vdiff));
VALUETYPE f_norm = sqrt(deepmd::dot3(vdiff, vdiff));
// relative std = std/(abs(f)+eps)
std[ii] /= f_norm + eps;
}
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2 changes: 1 addition & 1 deletion source/api_cc/tests/test_deepdipole.cc
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Expand Up @@ -88,7 +88,7 @@ TEST_F(TestInferDeepDipole, cpu_lmp_nlist)
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
std::vector<std::vector<int > > nlist_data;
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
_build_nlist(nlist_data, coord_cpy, atype_cpy, mapping,
coord, atype, box, rc);
int nall = coord_cpy.size() / 3;
Expand Down
2 changes: 1 addition & 1 deletion source/api_cc/tests/test_deeppolar.cc
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Expand Up @@ -88,7 +88,7 @@ TEST_F(TestInferDeepPolar, cpu_lmp_nlist)
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
std::vector<std::vector<int > > nlist_data;
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
_build_nlist(nlist_data, coord_cpy, atype_cpy, mapping,
coord, atype, box, rc);
int nall = coord_cpy.size() / 3;
Expand Down
8 changes: 4 additions & 4 deletions source/api_cc/tests/test_deeppot_a.cc
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Expand Up @@ -183,7 +183,7 @@ TEST_F(TestInferDeepPotA, cpu_lmp_nlist)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

double ener;
Expand Down Expand Up @@ -234,7 +234,7 @@ TEST_F(TestInferDeepPotA, cpu_lmp_nlist_atomic)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

double ener;
Expand Down Expand Up @@ -307,7 +307,7 @@ TEST_F(TestInferDeepPotA, cpu_lmp_nlist_2rc)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

double ener;
Expand Down Expand Up @@ -373,7 +373,7 @@ TEST_F(TestInferDeepPotA, cpu_lmp_nlist_type_sel)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

// dp compute
Expand Down
4 changes: 2 additions & 2 deletions source/api_cc/tests/test_deeppot_model_devi.cc
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Expand Up @@ -93,7 +93,7 @@ TEST_F(TestInferDeepPotModeDevi, cpu_lmp_list)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

int nmodel = 2;
Expand Down Expand Up @@ -170,7 +170,7 @@ TEST_F(TestInferDeepPotModeDevi, cpu_lmp_list_atomic)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

int nmodel = 2;
Expand Down
8 changes: 4 additions & 4 deletions source/api_cc/tests/test_deeppot_r.cc
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Expand Up @@ -183,7 +183,7 @@ TEST_F(TestInferDeepPotR, cpu_lmp_nlist)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

double ener;
Expand Down Expand Up @@ -234,7 +234,7 @@ TEST_F(TestInferDeepPotR, cpu_lmp_nlist_atomic)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

double ener;
Expand Down Expand Up @@ -307,7 +307,7 @@ TEST_F(TestInferDeepPotR, cpu_lmp_nlist_2rc)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

double ener;
Expand Down Expand Up @@ -373,7 +373,7 @@ TEST_F(TestInferDeepPotR, cpu_lmp_nlist_type_sel)
int nall = coord_cpy.size() / 3;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

// dp compute
Expand Down
6 changes: 3 additions & 3 deletions source/api_cc/tests/test_dipolecharge.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -116,7 +116,7 @@ TEST_F(TestDipoleCharge, cpu_lmp_nlist)
int nghost = nall - nloc;
std::vector<int> ilist(nloc), numneigh(nloc);
std::vector<int*> firstneigh(nloc);
InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
deepmd::InputNlist inlist(nloc, &ilist[0], &numneigh[0], &firstneigh[0]);
convert_nlist(inlist, nlist_data);

// evaluate dipole
Expand Down Expand Up @@ -174,9 +174,9 @@ TEST_F(TestDipoleCharge, cpu_lmp_nlist)
// compute the recp part of the ele interaction
double eener;
std::vector<double> eforce, evirial;
Region<double> region;
deepmd::Region<double> region;
init_region_cpu(region, &box[0]);
EwaldParameters<double> eparam;
deepmd::EwaldParameters<double> eparam;
eparam.beta = 0.2;
eparam.spacing = 4;
ewald_recp(eener, eforce, evirial, coord, charge, region, eparam);
Expand Down
4 changes: 2 additions & 2 deletions source/api_cc/tests/test_ewald.cc
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Expand Up @@ -35,7 +35,7 @@ TEST_F(TestInferEwald, cpu_numfv)
class MyModel : public EnergyModelTest<double>
{
const std::vector<double > & charge;
EwaldParameters<double> eparam;
deepmd::EwaldParameters<double> eparam;
public:
MyModel(
const std::vector<double> & charge_
Expand All @@ -48,7 +48,7 @@ TEST_F(TestInferEwald, cpu_numfv)
std::vector<double> & virial,
const std::vector<double> & coord,
const std::vector<double> & box) {
Region<double> region;
deepmd::Region<double> region;
init_region_cpu(region, &box[0]);
ewald_recp(ener, force, virial, coord, charge, region, eparam);
}
Expand Down
4 changes: 2 additions & 2 deletions source/api_cc/tests/test_utils.h
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Expand Up @@ -90,13 +90,13 @@ class EnergyModelTest
VALUETYPE ener;
std::vector<VALUETYPE> force, virial;
compute(ener, force, virial, coord, box);
Region<VALUETYPE> region;
deepmd::Region<VALUETYPE> region;
init_region_cpu(region, &box[0]);
for(int ii = 0; ii < 9; ++ii){
std::vector<VALUETYPE> box0(box), box1(box);
box0[ii] += hh;
box1[ii] -= hh;
Region<VALUETYPE> region0, region1;
deepmd::Region<VALUETYPE> region0, region1;
init_region_cpu(region0, &box0[0]);
init_region_cpu(region1, &box1[0]);
std::vector<VALUETYPE> coord0(coord), coord1(coord);
Expand Down
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