Difference between revisions of "ASE Installation in Debian (for VASP)"
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| − | + | __NOTOC__ | |
| + | <div class="thumbnail img-thumbnail">http://wiki.sc3.uis.edu.co/images/a/a8/Logo_sc33.png</div> | ||
| + | <p><div class="btn btn-primary"><i class="fa fa-long-arrow-left"></i> [[VASP]]</div></p> | ||
| + | |||
| + | <div class="col-md-14"> | ||
| + | <div class="panel panel-darker-white-border"> | ||
| + | <div class="panel-heading"> | ||
| + | <h3 class="panel-title">ASE Installation in Debian (for VASP)</h3> | ||
| + | </div> | ||
| + | <div class="panel-body"> | ||
| + | <p>Procedure:</p> | ||
| + | <p> | ||
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>}} | ||
| Line 6: | Line 17: | ||
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. A very simple 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>}} | ||
{{Command|<nowiki>export VASP_SCRIPT=/usr/local/vasp/run_vasp.py</nowiki>}} | {{Command|<nowiki>export VASP_SCRIPT=/usr/local/vasp/run_vasp.py</nowiki>}} | ||
| − | All if these paths are specific to the setup in GUANE-1 | + | 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</ | + | |
| + | Also it's necessary to correctly set-up LD_LIBRARY_PATH for running VASP | ||
| + | |||
| + | </p> | ||
| + | </div> | ||
| + | </div> | ||
| + | </div> | ||
Latest 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
