Difference between revisions of "ASE Installation in Debian (for VASP)"
From Supercomputación y Cálculo Científico UIS
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Revision as of 20:23, 9 April 2015
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
