求助：编译MOKIT时打不开Python.h

霜晨月

老师好，在CentOS上面编译MOKIT遇到问题，查不到解决方案，恳请指导

MOKIT相关帖子：http://bbs.keinsci.com/thread-17310-1-1.html  @zjxitcc

我的ifort和icc、mkl来自intel2019u1，系统自带的python2的numpy太老没有f2py，更新numpy之后f2py可用。
按照https://gitlab.com/jxzou/mokit/-/blob/master/README_zh.md的说明进行编译：
cd mokit/src/
make all
报错如下：
build_src: building npy-pkg config files
running build_ext
Found executable /opt/intel2019u1/compilers_and_libraries_2019.1.144/linux/bin/intel64/icc
Could not locate executable ecc 【这句报错有影响吗？没查到ecc】
customize IntelEM64TCCompiler
C compiler: icc -m64 -fPIC -fp-model strict -O3 -fomit-frame-pointer -qopenmp

creating /tmp/tmp9TvcbJ/tmp
creating /tmp/tmp9TvcbJ/tmp/tmp9TvcbJ
compile options: '-MMD -MF /tmp/tmp9TvcbJ/file.c.d -c'
icc: /tmp/tmp9TvcbJ/file.c
customize IntelEM64TCCompiler using build_ext
customize IntelEM64TFCompiler
Found executable /opt/intel2019u1/compilers_and_libraries_2019.1.144/linux/bin/intel64/ifort
customize IntelEM64TFCompiler using build_ext
building 'auto_pair' extension
compiling C sources
C compiler: icc -m64 -fPIC -fp-model strict -O3 -fomit-frame-pointer -qopenmp

creating /tmp/tmpryl_ps/tmp
creating /tmp/tmpryl_ps/tmp/tmpryl_ps
creating /tmp/tmpryl_ps/tmp/tmpryl_ps/src.linux-x86_64-2.7
compile options: '-I/tmp/tmpryl_ps/src.linux-x86_64-2.7 -I/home/jmu/.local/lib/python2.7/site-packages/numpy/core/include -I/usr/include/python2.7 -c'
icc: /tmp/tmpryl_ps/src.linux-x86_64-2.7/auto_pairmodule.c
icc: /tmp/tmpryl_ps/src.linux-x86_64-2.7/fortranobject.c
/tmp/tmpryl_ps/src.linux-x86_64-2.7/auto_pairmodule.c(14): catastrophic error: cannot open source file "Python.h"
  #include "Python.h"
                     ^

compilation aborted for /tmp/tmpryl_ps/src.linux-x86_64-2.7/auto_pairmodule.c (code 4)
error: Command "icc -m64 -fPIC -fp-model strict -O3 -fomit-frame-pointer -qopenmp -I/tmp/tmpryl_ps/src.linux-x86_64-2.7 -I/home/jmu/.local/lib/python2.7/site-packages/numpy/core/include -I/usr/include/python2.7 -c /tmp/tmpryl_ps/src.linux-x86_64-2.7/auto_pairmodule.c -o /tmp/tmpryl_ps/tmp/tmpryl_ps/src.linux-x86_64-2.7/auto_pairmodule.o -MMD -MF /tmp/tmpryl_ps/tmp/tmpryl_ps/src.linux-x86_64-2.7/auto_pairmodule.o.d" failed with exit status 4
In file included from /tmp/tmpryl_ps/src.linux-x86_64-2.7/fortranobject.c(2):
/tmp/tmpryl_ps/src.linux-x86_64-2.7/fortranobject.h(7): catastrophic error: cannot open source file "Python.h"
  #include "Python.h"
                     ^

compilation aborted for /tmp/tmpryl_ps/src.linux-x86_64-2.7/fortranobject.c (code 4)
make: *** [auto_pair] Error 1

zjxitcc

像是Python.h版本过于老旧的原因，建议安装Anaconda Python3，机器上的旧Python别管了。

霜晨月

zjxitcc 发表于 2022-3-14 15:05
像是Python.h版本过于老旧的原因，建议安装Anaconda Python3，机器上的旧Python别管了。

好的，我担心安装Anaconda python3会影响系统的python，所以没装。我试试看。谢谢老师