Difference between revisions of "ASE Installation in Debian (for VASP)"
From Supercomputación y Cálculo Científico UIS
| Line 8: | Line 8: | ||
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. | + | Where target_machine is the hostname of the target_machine. An example of run_vasp.py is shown below: |
| − | + | {{File|run_vasp.py|<pre><nowiki> | |
| + | import os | ||
| + | exitcode = os.system('vasp') | ||
| + | </nowiki></pre>}} | ||
3. Set the environment variables in .bashrc or bash profile | 3. Set the environment variables in .bashrc or bash profile | ||
{{Command|<nowiki>export VASP_PP_PATH=/usr/local/src/vasp.5.3/mypps</nowiki>}} | {{Command|<nowiki>export VASP_PP_PATH=/usr/local/src/vasp.5.3/mypps</nowiki>}} | ||
Revision as of 17:04, 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. An 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
