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fix conflict between master and devel branch #273

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Merged
amcadmus merged 2 commits into from
Oct 10, 2020
Merged

fix conflict between master and devel branch #273

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7dbe3e0
Merge pull request #25 from deepmodeling/master
denghuilu Oct 9, 2020
d248f8a
fix conflict between master and devel branch
Oct 9, 2020
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14 changes: 1 addition & 13 deletions setup.py
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Original file line number Diff line number Diff line change
Expand Up @@ -6,15 +6,6 @@
from os import path, makedirs
import os, imp, sys, platform, sysconfig

def get_dp_install_path() :
site_packages_path = sysconfig.get_paths()['purelib']
dp_scm_version = get_version(root=".", relative_to=__file__)
python_version = 'py' + str(sys.version_info.major + sys.version_info.minor * 0.1)
os_info = sys.platform
machine_info = platform.machine()
dp_pip_install_path = os.path.join(site_packages_path, 'deepmd')
dp_setup_install_path = os.path.join(site_packages_path, 'deepmd_kit-' + dp_scm_version + '-' + python_version + '-' + os_info + '-' + machine_info + '.egg', 'deepmd')
return dp_pip_install_path, dp_setup_install_path

readme_file = path.join(path.dirname(path.abspath(__file__)), 'README.md')
try:
Expand All @@ -31,7 +22,7 @@ def get_dp_install_path() :
tf_install_dir = imp.find_module('tensorflow', [site_packages_path])[1]

install_requires=['numpy', 'scipy']
setup_requires=['setuptools_scm', 'scikit-build']
setup_requires=['setuptools_scm', 'scikit-build', 'cmake']

# add cmake as a build requirement if cmake>3.0 is not installed
try:
Expand All @@ -45,7 +36,6 @@ def get_dp_install_path() :
except OSError:
pass

dp_pip_install_path, dp_setup_install_path = get_dp_install_path()

setup(
name="deepmd-kit",
Expand All @@ -69,8 +59,6 @@ def get_dp_install_path() :
'-DBUILD_PY_IF:BOOL=TRUE',
'-DBUILD_CPP_IF:BOOL=FALSE',
'-DFLOAT_PREC:STRING=high',
'-DDP_PIP_INSTALL_PATH=%s' % dp_pip_install_path,
'-DDP_SETUP_INSTALL_PATH=%s' % dp_setup_install_path,
],
cmake_source_dir='source',
cmake_minimum_required_version='3.0',
Expand Down
2 changes: 1 addition & 1 deletion source/op/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,7 @@ endif (BUILD_CPP_IF)

if (BUILD_PY_IF)
set(CMAKE_BUILD_WITH_INSTALL_RPATH TRUE)
set(CMAKE_INSTALL_RPATH DESTINATION ${DP_PIP_INSTALL_PATH} ${DP_SETUP_INSTALL_PATH} ${CMAKE_BINARY_DIR}/op/cuda)
set(CMAKE_INSTALL_RPATH $ORIGIN)
if (USE_CUDA_TOOLKIT)
add_library(op_abi SHARED ${OP_PY_CUDA_SRC} ${OP_LIB})
add_library(op_grads SHARED ${OP_GRADS_SRC})
Expand Down
41 changes: 22 additions & 19 deletions source/op/cuda/descrpt_se_a.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -24,6 +24,8 @@ limitations under the License.
typedef float VALUETYPE;
#endif

typedef double compute_t;

typedef unsigned long long int_64;

#define cudaErrcheck(res) { cudaAssert((res), __FILE__, __LINE__); }
Expand Down Expand Up @@ -132,12 +134,12 @@ __global__ void format_nlist_fill_a_se_a(const VALUETYPE * coord,

int_64 * key_in = key + idx * MAGIC_NUMBER;

VALUETYPE diff[3];
compute_t diff[3];
const int & j_idx = nei_idx[idy];
for (int dd = 0; dd < 3; dd++) {
diff[dd] = coord[j_idx * 3 + dd] - coord[idx * 3 + dd];
}
VALUETYPE rr = sqrt(dev_dot(diff, diff));
compute_t rr = sqrt(dev_dot(diff, diff));
if (rr <= rcut) {
key_in[idy] = type[j_idx] * 1E15+ (int_64)(rr * 1.0E13) / 100000 * 100000 + j_idx;
}
Expand Down Expand Up @@ -179,18 +181,19 @@ __global__ void format_nlist_fill_b_se_a(int * nlist,
}
//it's ok!

__global__ void compute_descriptor_se_a (VALUETYPE* descript,
template<typename FPTYPE>
__global__ void compute_descriptor_se_a (FPTYPE* descript,
const int ndescrpt,
VALUETYPE* descript_deriv,
FPTYPE* descript_deriv,
const int descript_deriv_size,
VALUETYPE* rij,
FPTYPE* rij,
const int rij_size,
const int* type,
const VALUETYPE* avg,
const VALUETYPE* std,
const FPTYPE* avg,
const FPTYPE* std,
int* nlist,
const int nlist_size,
const VALUETYPE* coord,
const FPTYPE* coord,
const float rmin,
const float rmax,
const int sec_a_size)
Expand All @@ -203,24 +206,24 @@ __global__ void compute_descriptor_se_a (VALUETYPE* descript,
if (idy >= sec_a_size) {return;}

// else {return;}
VALUETYPE * row_descript = descript + idx * ndescrpt;
VALUETYPE * row_descript_deriv = descript_deriv + idx * descript_deriv_size;
VALUETYPE * row_rij = rij + idx * rij_size;
FPTYPE * row_descript = descript + idx * ndescrpt;
FPTYPE * row_descript_deriv = descript_deriv + idx * descript_deriv_size;
FPTYPE * row_rij = rij + idx * rij_size;
int * row_nlist = nlist + idx * nlist_size;

if (row_nlist[idy] >= 0) {
const int & j_idx = row_nlist[idy];
for (int kk = 0; kk < 3; kk++) {
row_rij[idy * 3 + kk] = coord[j_idx * 3 + kk] - coord[idx * 3 + kk];
}
const VALUETYPE * rr = &row_rij[idy * 3 + 0];
VALUETYPE nr2 = dev_dot(rr, rr);
VALUETYPE inr = 1./sqrt(nr2);
VALUETYPE nr = nr2 * inr;
VALUETYPE inr2 = inr * inr;
VALUETYPE inr4 = inr2 * inr2;
VALUETYPE inr3 = inr4 * nr;
VALUETYPE sw, dsw;
const FPTYPE * rr = &row_rij[idy * 3 + 0];
FPTYPE nr2 = dev_dot(rr, rr);
FPTYPE inr = 1./sqrt(nr2);
FPTYPE nr = nr2 * inr;
FPTYPE inr2 = inr * inr;
FPTYPE inr4 = inr2 * inr2;
FPTYPE inr3 = inr4 * nr;
FPTYPE sw, dsw;
spline5_switch(sw, dsw, nr, rmin, rmax);
row_descript[idx_value + 0] = (1./nr) ;//* sw;
row_descript[idx_value + 1] = (rr[0] / nr2) ;//* sw;
Expand Down