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

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<p><div class="btn btn-primary"><i class="fa  fa-long-arrow-left"></i>[[VASP]]</div></p>
<p><div class="btn btn-primary"><i class="fa  fa-long-arrow-left"></i> [[VASP]]</div></p>
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Latest revision as of 20:23, 9 April 2015


ASE Installation in Debian (for VASP)


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