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

Revision as of 15:36, 8 September 2014

Procedure:

1. Install ASE and ipython from packages

aptitude -y install python-ase

aptitude -y install ipython

2. Copy or upload the script

scp 192.168.66.70:/usr/local/vasp/run_vasp.py /usr/local/vasp/run_vasp.py

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

@@ Line 1: / Line 1: @@
-Required Paths (to be set in user .bashrc or bash profile)
-export VASP_PP_PATH=/usr/local/src/vasp.5.3/mypps
-export VASP_SCRIPT=/usr/local/vasp/run_vasp.py
-export LD_LIBRARY_PATH=/opt/intel/composer_xe_2013.5.192/compiler/lib/intel64:/opt/intel/composer_xe_2013.5.192/mpirt/lib/intel64:/opt/intel/composer_xe_2013.5.192/compiler/lib/intel64:/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64:/usr/local/lib/:/root/jasp-master/jasp/bin/ ;
 Procedure:
@@ Line 15: / Line 9: @@
 {{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 LD_LIBRARY_PATH=/opt/intel/composer_xe_2013.5.192/compiler/lib/intel64:/opt/intel/composer_xe_2013.5.192/mpirt/lib/intel64:/opt/intel/composer_xe_2013.5.192/compiler/lib/intel64:/opt/intel/composer_xe_2013.5.192/mkl/lib/intel64:/usr/local/lib/:/root/jasp-master/jasp/bin/ ;</nowiki>}}
+All if these paths are specific to the setup in GUANE-1</br>
-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</br>
-to be finished.