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fix bug of test data, a few compiling bugs #159

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Merged
amcadmus merged 4 commits into from
Jan 23, 2020
Merged

fix bug of test data, a few compiling bugs #159

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5f77019
fix bug of test data
Jan 22, 2020
815d716
fix bug of "-l-ldeepmd"
Jan 6, 2020
98ec02b
fix bug of undefined get_rcut and get_ntypes
Jan 22, 2020
3b82e23
do not upgrade pip
Jan 22, 2020
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2 changes: 1 addition & 1 deletion .travis.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -72,7 +72,7 @@ matrix:
- CXX=g++-8
- TENSORFLOW_VERSION=2.0
before_install:
- pip install --upgrade pip
# - pip install --upgrade pip
- pip install --upgrade setuptools
- pip install tensorflow==$TENSORFLOW_VERSION
install:
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2 changes: 1 addition & 1 deletion source/CMakeLists.txt
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Expand Up @@ -173,7 +173,7 @@ if (BUILD_CPP_IF)
if (USE_CUDA_TOOLKIT)
set (LIB_DEEPMD_OP_CUDA "deepmd_op_cuda")
else()
set (LIB_DEEPMD_OP_CUDA "")
set (LIB_DEEPMD_OP_CUDA "deepmd_op")
endif()
if (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 4.9)
set (LIB_DEEPMD_NATIVE "deepmd_native_md")
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8 changes: 4 additions & 4 deletions source/lib/include/NNPInter.h
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Expand Up @@ -112,8 +112,8 @@ class NNPInter
GraphDef graph_def;
bool inited;
template<class VT> VT get_scalar(const string & name) const;
VALUETYPE get_rcut () const;
int get_ntypes () const;
// VALUETYPE get_rcut () const;
// int get_ntypes () const;
VALUETYPE rcut;
VALUETYPE cell_size;
int ntypes;
Expand Down Expand Up @@ -210,8 +210,8 @@ class NNPInterModelDevi
vector<GraphDef> graph_defs;
bool inited;
template<class VT> VT get_scalar(const string name) const;
VALUETYPE get_rcut () const;
int get_ntypes () const;
// VALUETYPE get_rcut () const;
// int get_ntypes () const;
VALUETYPE rcut;
VALUETYPE cell_size;
int ntypes;
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8 changes: 4 additions & 4 deletions source/lib/src/NNPInter.cc
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Expand Up @@ -849,8 +849,8 @@ init (const string & model, const int & gpu_rank)
ntypes = get_scalar<int>("descrpt_attr/ntypes");
dfparam = get_scalar<int>("fitting_attr/dfparam");
daparam = get_scalar<int>("fitting_attr/daparam");
assert(rcut == get_rcut());
assert(ntypes == get_ntypes());
// assert(rcut == get_rcut());
// assert(ntypes == get_ntypes());
if (dfparam < 0) dfparam = 0;
if (daparam < 0) daparam = 0;
inited = true;
Expand Down Expand Up @@ -880,8 +880,8 @@ init (const string & model, const int & gpu_rank)
ntypes = get_scalar<int>("descrpt_attr/ntypes");
dfparam = get_scalar<int>("fitting_attr/dfparam");
daparam = get_scalar<int>("fitting_attr/daparam");
assert(rcut == get_rcut());
assert(ntypes == get_ntypes());
// assert(rcut == get_rcut());
// assert(ntypes == get_ntypes());
if (dfparam < 0) dfparam = 0;
if (daparam < 0) daparam = 0;
// rcut = get_rcut();
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7 changes: 4 additions & 3 deletions source/train/test.py
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Expand Up @@ -6,7 +6,6 @@
import argparse
import numpy as np

from deepmd.Data import DataSets
from deepmd.Data import DeepmdData
from deepmd import DeepEval
from deepmd import DeepPot
Expand Down Expand Up @@ -35,13 +34,15 @@ def test_ener (args) :
if args.rand_seed is not None :
np.random.seed(args.rand_seed % (2**32))

data = DataSets (args.system, args.set_prefix, shuffle_test = args.shuffle_test)
dp = DeepPot(args.model)
data = DeepmdData(args.system, args.set_prefix, shuffle_test = args.shuffle_test, type_map = dp.get_type_map())

test_data = data.get_test ()
numb_test = args.numb_test
natoms = len(test_data["type"][0])
nframes = test_data["box"].shape[0]
numb_test = min(nframes, numb_test)
dp = DeepPot(args.model)

coord = test_data["coord"][:numb_test].reshape([numb_test, -1])
box = test_data["box"][:numb_test]
atype = test_data["type"][0]
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