[Debichem-devel] RFS: libchemps2/1.4-1 -- spin-adapted DMRG for ab initio quantum chemistry

[Michael Banck]

Hi,

On Sun, Jun 14, 2015 at 03:34:37PM -0400, Sebastian Wouters wrote:
> 4. I have currently used a work-around to make debuild work for sid:
> 
> https://github.com/SebWouters/CheMPS2/blob/master/CheMPS2/CMakeLists.txt
 
It still fails to be for me in the python part:

|creating build/temp.linux-x86_64-2.7
|x86_64-linux-gnu-gcc -pthread -DNDEBUG -g -fwrapv -O2 -Wall
|-Wstrict-prototypes -fno-strict-aliasing -g -O2 -fstack-protector-strong
|-Wformat -Werror=format-security -D_FORTIFY_SOURCE=2 -fPIC
|-I/usr/lib/python2.7/dist-packages/numpy/core/include
|-I/usr/include/python2.7 -c PyCheMPS2.cpp -o
|build/temp.linux-x86_64-2.7/PyCheMPS2.o
|cc1plus: warning: command line option '-Wstrict-prototypes' is valid for
|C/ObjC but not for C++
|In file included from
|/usr/lib/python2.7/dist-packages/numpy/core/include/numpy/ndarraytypes.h:1761:0,
|                 from
|/usr/lib/python2.7/dist-packages/numpy/core/include/numpy/ndarrayobject.h:17,
|                 from
|/usr/lib/python2.7/dist-packages/numpy/core/include/numpy/arrayobject.h:4,
|                 from PyCheMPS2.cpp:257:
|/usr/lib/python2.7/dist-packages/numpy/core/include/numpy/npy_1_7_deprecated_api.h:15:2:
|warning: #warning "Using deprecated NumPy API, disable it by "
|"#defining NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION" [-Wcpp]
| #warning "Using deprecated NumPy API, disable it by " \
|  ^
|In file included from ../CheMPS2/include/chemps2/DMRG.h:46:0,
|                 from PyCheMPS2.cpp:269:
|../CheMPS2/include/chemps2/MyHDF5.h:32:21: fatal error: hdf5.h: No such
|file or directory
|    #include <hdf5.h>
|                     ^
|compilation terminated.

The attached patch fixes that for me, but it's more of a hack, of
course.

> According to HDF5's specifications, one should include <hdf5.h>, see
> section 5 on
> 
> http://www.hdfgroup.org/ftp/HDF5/current/src/unpacked/release_docs/INSTALL
> 
> In sid's packaged hdf5 version, this file is installed in
> /usr/include/hdf5/serial/:
> 
> https://packages.debian.org/sid/amd64/libhdf5-dev/filelist
> 
> I think it is therefore CMake's task to correctly set the variable
> HDF5_INCLUDE_DIRS
> with FindHDF5.cmake. They will probably do so at one point in a new
> version. So maybe this needs to be patched to sid's cmake version, because
> else many programs will have this problem?

I had another look, and libhdf5-dev is shipping a hdf5-serial.pc
pkg-config file, which gets installed as hdf5.pc via the alternatives
system.

So probably for CMake the easiest way would be to use pkg-config for
HDF5, unless that .pc file is a Debian addition and not generally
applicable.


Michael
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