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

From Supercomputación y Cálculo Científico UIS
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2. Copy or upload the script  
 
2. Copy or upload the script  
 
{{Command|<nowiki>scp run_vasp.py target_machine:/usr/local/vasp/run_vasp.py</nowiki>}}
 
{{Command|<nowiki>scp run_vasp.py target_machine:/usr/local/vasp/run_vasp.py</nowiki>}}
Where target_machine is the hostname of the target_machine. An example of run_vasp.py is shown below:
+
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|<pre><nowiki>
 
{{File|run_vasp.py|<pre><nowiki>
 
import os
 
import os

Revision as of 12:05, 8 September 2014

Back to 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