Merge pull request #36 from deepmodeling/master

master branch update

Author: denghuilu

README.md

@@ -1,7 +1,12 @@
 <span style="font-size:larger;">DeePMD-kit Manual</span>
 ========
 [![GitHub release](https://img.shields.io/github/release/deepmodeling/deepmd-kit.svg?maxAge=86400)](https://github.com/deepmodeling/deepmd-kit/releases)
-[![Documentation Status](https://readthedocs.org/projects/deepmd/badge/?version=latest)](https://deepmd.readthedocs.io/en/latest/?badge=latest)
+[![doi:10.1016/j.cpc.2018.03.016](https://img.shields.io/badge/DOI-10.1016%2Fj.cpc.2018.03.016-blue)](https://doi.org/10.1016/j.cpc.2020.107206)
+[![offline packages](https://img.shields.io/github/downloads/deepmodeling/deepmd-kit/total?label=offline%20packages)](https://github.com/deepmodeling/deepmd-kit/releases)
+[![conda install](https://img.shields.io/badge/downloads-9k%20total-green.svg?style=round-square&label=conda%20install)](https://anaconda.org/deepmodeling/deepmd-kit)
+[![pip install](https://img.shields.io/pypi/dm/deepmd-kit?label=pip%20install)](https://pypi.org/project/deepmd-kit)
+[![docker pull](https://img.shields.io/docker/pulls/deepmodeling/deepmd-kit)](https://hub.docker.com/r/deepmodeling/deepmd-kit)
+[![Documentation Status](https://readthedocs.org/projects/deepmd/badge/)](https://deepmd.readthedocs.io/)
 
 # Table of contents
 - [About DeePMD-kit](#about-deepmd-kit)

source/CMakeLists.txt

@@ -1,6 +1,8 @@
 cmake_minimum_required(VERSION 3.7)
 project(DeePMD)
-set(CMAKE_LINK_WHAT_YOU_USE TRUE)
+if (CMAKE_COMPILER_IS_GNU)
+  set(CMAKE_LINK_WHAT_YOU_USE TRUE)
+endif ()
 
 # build cpp or python interfaces
 if (NOT DEFINED BUILD_CPP_IF) 

source/cmake/Findtensorflow.cmake

@@ -32,6 +32,7 @@ find_path(TensorFlow_INCLUDE_DIRS
   PATH_SUFFIXES "/include"
   NO_DEFAULT_PATH
   )
+if (BUILD_CPP_IF)
 find_path(TensorFlow_INCLUDE_DIRS_GOOGLE
   NAMES 
   google/protobuf/type.pb.h
@@ -40,6 +41,7 @@ find_path(TensorFlow_INCLUDE_DIRS_GOOGLE
   NO_DEFAULT_PATH
   )
 list(APPEND TensorFlow_INCLUDE_DIRS ${TensorFlow_INCLUDE_DIRS_GOOGLE})
+endif ()
 
 if (NOT TensorFlow_INCLUDE_DIRS AND tensorflow_FIND_REQUIRED)
   message(FATAL_ERROR 

source/lmp/pair_nnp.cpp

@@ -482,10 +482,10 @@ void PairNNP::compute(int eflag, int vflag)
 	nnp_inter_model_devi.compute_avg (tmp_avg_f_, all_force_);  
 	nnp_inter_model_devi.compute_std_f (std_f_, tmp_avg_f_, all_force_);
 	std_f.resize(std_f_.size());
-	for (int dd = 0; dd < std_f_.size(); ++dd) std_f[dd] = std_f_[dd];
 	if (out_rel == 1){
 	    nnp_inter_model_devi.compute_relative_std_f (std_f_, tmp_avg_f_, eps);
 	}
+	for (int dd = 0; dd < std_f_.size(); ++dd) std_f[dd] = std_f_[dd];
 #endif
 	double min = numeric_limits<double>::max(), max = 0, avg = 0;
 	ana_st(max, min, avg, std_f, nlocal);