LOCKER:          espresso_v6.1

FILE:            /mit/espresso_v6.1/README.athena

CONTENTS:        Espresso 6.1 version locker

DESCRIPTION:     Espresso is a collaborative, open-source project for 
                 quantum-mechanical simulations of extended or isolated systems
                 based on density-functional theory, periodic-boundary 
                 conditions, plane-waves, and norm-conserving or ultrasoft 
                 pseudopotentials.

                 pwgui is a GUI for interfacing to the pw.x, ph.x, pp.x, 
                 projwfc.x, ld1.x and other modules and xcrysden.

HOW TO RUN:

  COMMAND:    setup espresso
              pwgui &
              pw.x [options] < file.in > file.out (serial)
              cp.x [options] < file.in > file.out (serial)
              (etc.)
              mpirun -np <cores> pw.x [options] < file.in > file.out (parallel)
              mpirun -np <cores> cp.x [options] < file.in > file.out (parallel)
              (etc.)



  FROM DASH:	 no

INTERFACES:	 command line, GUI

VERSIONS:	 For Linux 32/64: Espresso 6.1
                  
DEPENDENCIES:    xcrysden (and setup scripts) 
                 gnuplot (to generate ps plots)
                 gv (to view ps output)
                 
DATAFILES:	 Platform-independent

LICENSE SERVER:	 no

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

SUPPORT ISSUES --

I/S SUPPORT:

  CONSULTING:	 none

  TRAINING:	 none

  DOCUMENTATION: http://web.mit.edu/espresso_v6.1/amd64_ubuntu1404/qe-6.1/Doc/

                 documentation for specific components is in various other Doc
                 directories scattered throughout the installation tree

OTHER SUPPORT:

  CONSULTING:	 (none)

  TRAINING:      (none)

  DOCUMENTATION: 

  WEB PAGE:      http://www.quantum-espresso.org/

BUG REPORTS:	 Use sendbug

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

LEGAL ISSUES -- 

STATUS: freely distributable- licensed under GPL; see file 
        /mit/espresso_v6.1/amd64_ubuntu1404/qe-6.1/License for 
        details.

 SITES:         any
 
 RESTRICTIONS:  
 
 DOCUMENTATION: 
                                
-------------------------------------------------------------------------

ABOUT THIS LOCKER --

MAINTAINER(S):	 swmaint (group), alexp

DIRECTORY STRUCTURE:

	$ATHENA_SYS/qe-6.1       - top level
                      /bin       - links to computation binaries (pw.x..)
                      /PWgui-6.1 - gui files
                      ...

MODIFY HISTORY:
	5/16/17 - Alex Prengel
                  Created this README.athena, initial locker setup

MISCELLANEOUS:

File qe-6.1-emacs_modes.tar.gz contains Emacs editing modes for espresso
input data files. If you wish to use these, unpack the archive and follow
setup instructions contained within.

The setup script sets each user's tmp directory to 
/var/tmp/${USER}/espressotmp. 

We are now building with parallel processing capability so that mpirun can
be used to process on all the cores in your CPU, as in the sample launch 
commands above.

pwgui is also installed in the locker. The setup command also puts xcrysden 
in the xcrysden locker on the user's path so it can be invoked from within 
pwgui.

To run examples, source file set-examples after running the setup command:

cd /mit/espresso_v6.1
. set-examples

and run one of the run_example scripts in the example subdirectories. This 
assumes you are working in a bash/bourne shell.