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mahdi109
May 1st, 2011, 01:44 PM
Hi all,

I am a newbie to Ubuntu. I have been trying to install two quantum computational program, PWscf without success.
1) I needs to have a fortran compiler. a working fortran-95 compiler.
2)Libraries: Quantum-ESPRESSO uses and provides a copy of the following external libraries:

BLAS (Basic Linear Algebra Subroutines): http://www.netlib.org/blas
LAPACK (Linear Algebra Package): http://www.netlib.org/lapack
FFTW (Fast Fourier-Transform package): http://www.fftw.org (http://www.fftw.org/)


i dont know how to install these.

Thank you in advance,

mahdi109
May 6th, 2011, 10:57 AM
Please help me ...

aeftimia
August 11th, 2011, 03:26 PM
I have been working for weeks installing quantum chemistry software on ubuntu. I posted an installer script on sourceforge here: https://sourceforge.net/projects/aeftimiamisc/files/installstuff/

You can edit the installstuff.sh script to choose what you want to install. Be sure to run it with bash and not sh. The patch is for dacapo, which I am still having some trouble getting to work. Feel free to delete the dacapo installation part of the script at this point.

I would use svn, but I am still very new to this whole opensource processes and cannot figure out how to create a repository on sourceforge.


I am hoping to try to make this script of mine a little more well known (actually, that is what I logged on to do--I did a search for "quantum" to see if I could help anyone in particular first) and save people the time it took me to get this working.

steve11911
August 12th, 2011, 11:37 PM
Found a few pages that might help including an install tutorial for Quantum-Espresso on Ubuntu.

Installing the Fortran 95 compiler:

https://help.ubuntu.com/community/InstallingCompilers

packages listed here:

https://launchpad.net/ubuntu/natty/+package/gfortran

PWscf :

The last panel on this page offers 3 links.

http://www.linux-archive.org/ubuntu-user/549312-pwgui.html

The first two are good, the third is not-but I found the install tutorial page here:

http://conquer-ur-computer.blogspot.com/2010/12/install-quantum-espresso-in-ubuntu.html#more

LAPACK:

https://help.ubuntu.com/community/Lapack++

FFTW:

http://micro.stanford.edu/wiki/Install_FFTW3

Of possible interest-A couple pages relating to BLAS:

https://groups.google.com/group/theano-users/browse_thread/thread/507fda60bdc647f5

This suggests BLAS is not optimized in natty and suggests SDPA:

http://sourceforge.net/news/?group_id=407146

For aeftimia - Dacapo:

https://listserv.fysik.dtu.dk/pipermail/ase-users/2011-March/000969.html

For those who may wander here:

http://www-k3.ijs.si/kokalj/pwgui/

Whew...