Difference between revisions of "ASE Installation in Debian (for VASP)"

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1. Install ASE and ipython from packages
 
1. Install ASE and ipython from packages
 
{{Command|<nowiki>aptitude -y install python-ase</nowiki>}}
 
{{Command|<nowiki>aptitude -y install python-ase</nowiki>}}

Revision as of 15:23, 9 April 2015


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ASE Installation in Debian (for VASP)

Procedure:

1. Install ASE and ipython from packages

aptitude -y install python-ase
aptitude -y install ipython

2. Copy or upload the script

scp run_vasp.py target_machine:/usr/local/vasp/run_vasp.py

Where target_machine is the hostname of the target_machine. A very simple example of run_vasp.py is shown below:

File: run_vasp.py
import os
exitcode = os.system('vasp')

3. Set the environment variables in .bashrc or bash profile

export VASP_PP_PATH=/usr/local/src/vasp.5.3/mypps
export VASP_SCRIPT=/usr/local/vasp/run_vasp.py

All if these paths are specific to the setup in GUANE-1

Also it's necessary to correctly set-up LD_LIBRARY_PATH for running VASP