[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 8, Issue 2

YAO DONGLAI g0600528 at nus.edu.sg
Sat Aug 23 14:27:48 CEST 2008 

Dear Dr. Bálint 
	Thanks for your help. I have successfully installed the Numeric 24.2. But the same error appear.  Should I make other settings? Thanks.
Best Regards,
Yours Donglai

[atlas4-c01]$ pwd
/home/svu/g0600528/Numeric-24.2
[atlas4-c01]$ python setup.py install --prefix=/home/svu/g0600528/Numeric
running install
running build
running build_py
running build_ext
running install_lib
creating /home/svu/g0600528/Numeric/lib64
creating /home/svu/g0600528/Numeric/lib64/python2.3
creating /home/svu/g0600528/Numeric/lib64/python2.3/site-packages
creating /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/ArrayPrinter.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/LinearAlgebra.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/MLab.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/Matrix.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/Numeric.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/Precision.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/RandomArray.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/UserArray.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/numeric_version.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
creating /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/FFT
copying build/lib.linux-x86_64-2.3/FFT/FFT.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/FFT
copying build/lib.linux-x86_64-2.3/FFT/__init__.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/FFT
copying build/lib.linux-x86_64-2.3/FFT/fftpack.so -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/FFT
creating /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/MA
copying build/lib.linux-x86_64-2.3/MA/MA.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/MA
copying build/lib.linux-x86_64-2.3/MA/MA_version.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/MA
copying build/lib.linux-x86_64-2.3/MA/__init__.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/MA
creating /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/RNG
copying build/lib.linux-x86_64-2.3/RNG/Statistics.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/RNG
copying build/lib.linux-x86_64-2.3/RNG/__init__.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/RNG
copying build/lib.linux-x86_64-2.3/RNG/RNG.so -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/RNG
creating /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/Numeric_headers
copying build/lib.linux-x86_64-2.3/Numeric_headers/__init__.py -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/Numeric_headers
copying build/lib.linux-x86_64-2.3/_numpy.so -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/multiarray.so -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/umath.so -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/arrayfns.so -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/ranlib.so -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
copying build/lib.linux-x86_64-2.3/lapack_lite.so -> /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/ArrayPrinter.py to ArrayPrinter.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/LinearAlgebra.py to LinearAlgebra.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/MLab.py to MLab.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/Matrix.py to Matrix.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/Numeric.py to Numeric.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/Precision.py to Precision.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/RandomArray.py to RandomArray.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/UserArray.py to UserArray.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/numeric_version.py to numeric_version.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/FFT/FFT.py to FFT.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/FFT/__init__.py to __init__.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/MA/MA.py to MA.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/MA/MA_version.py to MA_version.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/MA/__init__.py to __init__.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/RNG/Statistics.py to Statistics.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/RNG/__init__.py to __init__.pyc
byte-compiling /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric/Numeric_headers/__init__.py to __init__.pyc
running install_headers
creating /home/svu/g0600528/Numeric/include
creating /home/svu/g0600528/Numeric/include/python2.3
creating /home/svu/g0600528/Numeric/include/python2.3/Numeric
copying Include/Numeric/arrayobject.h -> /home/svu/g0600528/Numeric/include/python2.3/Numeric
copying Include/Numeric/f2c.h -> /home/svu/g0600528/Numeric/include/python2.3/Numeric
copying Include/Numeric/ranlib.h -> /home/svu/g0600528/Numeric/include/python2.3/Numeric
copying Include/Numeric/ufuncobject.h -> /home/svu/g0600528/Numeric/include/python2.3/Numeric
creating /home/svu/g0600528/Numeric/lib64/python2.3/site-packages/Numeric.pth
MA Version 12.2.0
Numeric Version 24.2
[atlas4-c01]$ cd
[atlas4-c01]$ cd band_struct/inputs/
[atlas4-c01]$ ./dosplot dosplot.in > dos.dat
Traceback (most recent call last):
  File "./dosplot", line 19, in ?
    import Numeric as num
ImportError: No module named Numeric

Best Regards,
Donglai
2008-08-23

-------------------------------------------------------------
发件人：dftb-plus-user-request
发送日期：2008-08-23 18:00:45
收件人：dftb-plus-user
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主题：DFTB-Plus-User Digest, Vol 8, Issue 2

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Today's Topics:

   1. Re: DFTB-Plus-User Digest, Vol 8, Issue 1 (YAO DONGLAI)
   2. Re: DFTB-Plus-User Digest, Vol 8, Issue 1 (B?lint Aradi)


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Message: 1
Date: Fri, 22 Aug 2008 22:44:57 +0800
From: "YAO DONGLAI" <g0600528 at nus.edu.sg>
Subject: Re: [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 8, Issue 1
To: "dftb-plus-user" <dftb-plus-user at dftb-plus.info>
Message-ID: <200808222244576313781 at nus.edu.sg>
Content-Type: text/plain; charset="gb2312"

Dear Marcel,
	Thanks a lot for your useful help.
	I download the numpy-1.1.1.tar.tar from SourceForge.  But I failed to install it.
	Error msg is attached.
	Any suggestion would be appreciated.

Best Regards,
Donglai
2008-08-22

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?????2008-08-22 18:00:40
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Today's Topics:

   1. dosplot error (YAO DONGLAI)
   2. Re: dosplot error (Marcel Mohr)


----------------------------------------------------------------------

Message: 1
Date: Thu, 21 Aug 2008 20:43:29 +0800
From: "YAO DONGLAI" <g0600528 at nus.edu.sg>
Subject: [DFTB-Plus-User] dosplot error
To: "dftb-plus-user" <dftb-plus-user at dftb-plus.info>
Message-ID: <200808212043293890615 at nus.edu.sg>
Content-Type: text/plain;	charset="gb2312"

Dear All,

      I download the band_struct.tar.gz, and follow the example when I approached the dosplot step, error occured as following:

[atlas4-c01]$ ./dosplot dosplot.in > dos.dat
Traceback (most recent call last):
  File "./dosplot", line 19, in ?
    import Numeric as num
ImportError: No module named Numeric
[atlas4-c01]$ 

	Any suggestion would be helpful to me, thanks.
 				
Best Regards,
Donglai
2008-08-21



------------------------------

Message: 2
Date: Thu, 21 Aug 2008 15:13:13 +0200 (CEST)
From: Marcel Mohr <marcel at physik.tu-berlin.de>
Subject: Re: [DFTB-Plus-User] dosplot error
To: User list for DFTB+ related questions
	<dftb-plus-user at dftb-plus.info>
Message-ID:
	<alpine.BSF.1.10.0808211512260.67500 at rosa.physik-pool.tu-berlin.de>
Content-Type: text/plain; charset="iso-8859-15"

you need the python package numeric or numpy.

Cheers Marcel

________________________________________________________________________
Marcel Mohr			Institut f?r Festk?rperphysik, TU Berlin
marcel(at)physik.tu-berlin.de	Sekr. EW 5-4
TEL: +49-30-314 24442		Hardenbergstr. 36
FAX: +49-30-314 27705		10623 Berlin


On Thu, 21 Aug 2008, YAO DONGLAI wrote:

> Dear All,
>
>      I download the band_struct.tar.gz, and follow the example when I approached the dosplot step, error occured as following:
>
> [atlas4-c01]$ ./dosplot dosplot.in > dos.dat
> Traceback (most recent call last):
>  File "./dosplot", line 19, in ?
>    import Numeric as num
> ImportError: No module named Numeric
> [atlas4-c01]$
>
> 	Any suggestion would be helpful to me, thanks.
>
> Best Regards,
> Donglai
> 2008-08-21
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at dftb-plus.info
> http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
>

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Message: 2
Date: Fri, 22 Aug 2008 17:53:10 +0200
From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 8, Issue 1
To: User list for DFTB+ related questions
	<dftb-plus-user at dftb-plus.info>
Message-ID: <48AEE0E6.7030508 at bccms.uni-bremen.de>
Content-Type: text/plain; charset="iso-8859-2"

Dear Yao Donglai,

YAO DONGLAI wrote:
> Dear Marcel,
> 	Thanks a lot for your useful help.
> 	I download the numpy-1.1.1.tar.tar from SourceForge.  But I failed to install it.
> 	Error msg is attached.
> 	Any suggestion would be appreciated.

  The error occurs because you try to build a shared library for 64 bit
which only works if files are compiled with the -fPIC switch.

 Additionally, please note, that you need the python module "Numeric"
instead of "numpy", latter being a sort of successor of the former, but
not 100% compatible. I did not tested the scripts with numpy yet.

  The easiest way to get the modules would be to install the appropriate
precompiled packages for your system. (For Debian, the package is called
python-numeric.)

  Best regards,

    B?lint

-- 
Dr. B?lint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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