ASE Installation in Debian (for VASP)
From Supercomputación y Cálculo Científico UIS
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:
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
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/ ;
All if these paths are specific to the setup in GUANE-1
to be finished.
