Siesta+DMFTwDFT

[Mikhail Frolov]

Hello dear creators of DMFTwDFT.

I try to instal your program but when I use setup.py it gives me this message.

Compiler : gfortran

Compiling internal sources...

Compiled file dmft.x exists : False
Compiled file dmft_dos.x exists : False
Compiled file libdmft.a exists : False
Compiled file ./dmft_ksum/dmft_ksum_band exists : False
Compiled file ./dmft_ksum/dmft_ksum_partial_band exists : False
Internal compilation failed! Check internal.log for details. Make sure Makefile.in points to the correct lapack, blas and gsl libraries. You can try to install internal sources manually within the sources directory by modifying make.inc. Run with -ignore to bypass.

And iven when I use intel compiler it gives the same message but compiler is different.

In internal log it writes: 

(cd ./src/obj && make -f ../Makefile.2 libs)

make[1]: Entering directory '/home/users/py/mfrolov/SOFT/DMFTwDFT/DMFTwDFT-master/sources/src/obj'
mpif90 -DMPI  -O2 -ffree-line-length-none  -c ../constants.F90
/home/users/py/mfrolov/anaconda3/envs/dmft/bin/mpif90: line 397: x86_64-conda-linux-gnu-gfortran: command not found
../Makefile.2:91: recipe for target 'constants.o' failed
make[1]: *** [constants.o] Error 127
make[1]: Leaving directory '/home/users/py/mfrolov/SOFT/DMFTwDFT/DMFTwDFT-master/sources/src/obj'
Makefile:21: recipe for target 'lib' failed
make: *** [lib] Error 2

Can you help me with this issue please?

[Mikhail Frolov]

Mikhail Frolov

16:12 (0 минут назад)

кому: мне

So far I've been finding out that the problem was the wrong version of python and the wrong address. 

File "/usr/lib/python2.7/dist-packages/numpy/__init__.py", line 142, in <module>
    from . import add_newdocs
  File "/usr/lib/python2.7/dist-packages/numpy/add_newdocs.py", line 13, in <module>
    from numpy.lib import add_newdoc
  File "/usr/lib/python2.7/dist-packages/numpy/lib/__init__.py", line 8, in <module>
    from .type_check import *
  File "/usr/lib/python2.7/dist-packages/numpy/lib/type_check.py", line 11, in <module>
    import numpy.core.numeric as _nx
  File "/usr/lib/python2.7/dist-packages/numpy/core/__init__.py", line 26, in <module>
    raise ImportError(msg)

But unfortunately, part of this program still addresses to this address. Please tell me where you need to change the path to Python for DMFTwDFT?

[Uthpala Herath]

You can use the desired version of Python to run setup.py. For example: 

/home/uthpala/intel/oneapi/intelpython/latest/envs/py2/bin/python setup.py intel

Best,

Uthpala

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Uthpala Herath, Ph.D. 

Postdoctoral Associate

Department of Mechanical Engineering and Materials Science

Duke University

Durham, NC

Tel. (304) 216-2535

Email: uthpala...@duke.edu

Website: https://uthpalaherath.github.io/