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

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Back to [[VASP]]
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__NOTOC__
  
Procedure:
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<div class="thumbnail img-thumbnail">http://wiki.sc3.uis.edu.co/images/a/a8/Logo_sc33.png</div>
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<p><div class="btn btn-primary"><i class="fa  fa-long-arrow-left"></i> [[VASP]]</div></p>
  
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    <div class="panel panel-darker-white-border">
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        <div class="panel-heading">
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            <h3 class="panel-title">ASE Installation in Debian (for VASP)</h3>
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        <div class="panel-body">
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            <p>Procedure:</p>
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            <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>}}
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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.
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Where target_machine is the hostname of the target_machine. A very simple example of run_vasp.py is shown below:
 
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{{File|run_vasp.py|<pre><nowiki>
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import os
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exitcode = os.system('vasp')
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</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>}}
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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
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Latest revision as of 20:23, 9 April 2015


Logo_sc33.png

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