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

[Sebastian Wouters]

Hi Michael,

Mea culpa (testing on ubuntu).

I have applied your patch both upstream:
https://github.com/SebWouters/CheMPS2/commit/779b26dba89630f081836a410d950bd25779dd28
and adjusted the git repository on alioth:
http://anonscm.debian.org/cgit/debichem/packages/chemps2.git/tree/PyCheMPS2/setup.py#n49

Best wishes,
Sebastian


2015-06-17 18:56 GMT-04:00 Michael Banck <mbanck at debian.org>:

> 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
>



-- 
****************************************************

  dr. ir. Sebastian Wouters
  Fellow of the Belgian American Educational Foundation
  Princeton University
  (address) Department of Chemistry
            Frick Laboratory 351
            Princeton, NJ 08544, USA
  (e-mail)  sebastianwouters at gmail.com

****************************************************
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