[gpaw-users] gpaw new version installation

[Jingjing SHAO]

Hi Ask,

thank you very much for your email. I have used newest version of libxc.
4.2.3 which does not contain xc_lda_fxc_fd.
Somebody has also reported the compatibility issue between libxc and new
gpaw. I think it is a good idea to tag the suitable version of libxc.
This time I tried with libxc. 3.0.1 and it works well.
Another information: some strange failed tests are caused by check_grid in
symmetry.py if i use python 3.3 but this problem disappears if python 2.7
is used.

Thank you very much and have a great summer day.
Jingjing

On 8 August 2018 at 17:46, Ask Hjorth Larsen <asklarsen at gmail.com> wrote:

> Hi,
>
> 2018-08-08 6:20 GMT-05:00 Jingjing SHAO via gpaw-users
> <gpaw-users at listserv.fysik.dtu.dk>:
> > Dear gpaw developers,
> >
> > i have installed gpaw 1.3.0 successfully in February by using following
> > customize.py
> > --------------
> > extra_compile_args = ['-std=c99', '-O2','-fPIC','-march=ivybridge']
> > compiler = 'cc'
> > mpicompiler = 'cc'
> > mpilinker= 'cc'
> >
> > extra_link_args=['-dynamic']
> > #extra_link_args=['-dynamic','-shared']
> > #(build_ext with shared, install without shared)
> > #include paths for libxc
> > include_dirs += ['/home/b/becjings/GS_GPAW/xc/include']
> > library_dirs = ['/home/b/becjings/GS_GPAW/xc/lib']
> >
> > # libvdwxc:
> > libvdwxc = True
> > path = '/home/b/becjings/GS_GPAW/vdW_xc'
> > extra_link_args += ['-Wl,-rpath=%s/lib' % path]
> > library_dirs += ['%s/lib' % path]
> > include_dirs += ['%s/include' % path]
> >
> > libraries = ['z', 'xc', 'fftw3', 'vdwxc']
> >
> > scalapack = True
> > hdf5 = False
> >
> > define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
> > define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]
> > define_macros += [("GPAW_ASYNC",1)]
> > define_macros += [("GPAW_MPI2",1)]
> > define_macros += [("GPAW_PERFORMANCE_REPORT",1)]
> > define_macros += [('GPAW_MR3',1)]
> > ------------------------------------------------------------
> -----------------------------------
> >
> > However with the newest version 1.4.0 it failed at the step python
> setup.py
> > install --home=$comp with error report:
> > ------------------------------------------------------------
> -----------------------------------
> > build/temp.linux-x86_64-3.3/c/xc/libxc.o: In function `get_fxc_fd_lda':
> > /home/b/becjings/GS_GPAW/gpaw/c/xc/libxc.c:38: undefined reference to
> > `xc_lda_fxc_fd'
> > collect2: error: ld returned 1 exit status
> > Traceback (most recent call last):
> >   File "setup.py", line 260, in <module>
> >     'Topic :: Scientific/Engineering :: Physics'])
> >   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/core.py",
> > line 148, in setup
> >     dist.run_commands()
> >   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/dist.py",
> > line 929, in run_commands
> >     self.run_command(cmd)
> >   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/dist.py",
> > line 948, in run_command
> >     cmd_obj.run()
> >   File
> > "/sw/tools/python/3.3.3/generic/lib/python3.3/
> distutils/command/install.py",
> > line 569, in run
> >     self.run_command('build')
> >   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/cmd.py",
> line
> > 313, in run_command
> >     self.distribution.run_command(command)
> >   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/dist.py",
> > line 948, in run_command
> >     cmd_obj.run()
> >   File
> > "/sw/tools/python/3.3.3/generic/lib/python3.3/
> distutils/command/build.py",
> > line 126, in run
> >     self.run_command(cmd_name)
> >   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/cmd.py",
> line
> > 313, in run_command
> >     self.distribution.run_command(command)
> >   File "/sw/tools/python/3.3.3/generic/lib/python3.3/distutils/dist.py",
> > line 948, in run_command
> >     cmd_obj.run()
> >   File "setup.py", line 212, in run
> >     assert error == 0
> > ------------------------------------------------------------
> ----------------------------------
> >
> > I have tried modifying the line "extra_link_args=['-dynamic']", but that
> > does not really help much. The bash file i have used are attached below.
> > I would really appreciate if someone could give me some hint to solve the
> > problem.
>
> Your libxc appears to be missing a function called xc_lda_fxc_fd.
> Which version of libxc do you have?  In libxc3.0 the function exists:
>
> askhl at hagen:~/install/libxc-3.0.0/lib$ nm libxc.a |grep xc_lda_fxc_fd
> 0000000000000360 T xc_lda_fxc_fd
>
> Best regards
> Ask
>
> >
> > Thank you all and have a great day.
> >
> > Best,
> > Jingjing
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
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