You can use siman in IPython as shown in futher tutorials. However, in our opinion it is more convinient to use Advanced code editor. We use Sublime Text 3. It has many cool features, including building the project right from your window with code.
If you choose the latter case we suggest to download this project template. It contains three python files. In main.py you make all your calculations. In project_conf.py you put all your control parameters. In project_sets.py you create new calculation sets.
Global configuration can be provided in "siman/default_project_conf.py" file, which is similar to project_conf.py. However, be careful not to overwrite it during update. The issue will be resolved.
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CLUSTERS['cee'] = {
'address':'aksenov@10.30.16.62', # command for ssh
'homepath':'/home/aksenov/',
'schedule':'SLURM',
'corenum':16,
'pythonpath':'/usr/lib64/python2.7/site-packages/numpy',
'vasp_com':'prun /opt/vasp/bin/vasp5.4.1MPI', # path to vasp binary
#optional parameters:
'sshpath':True # use sshpath in rsync commands
'modules':'module load Compilers/Intel/psxe_2015.6; \
module load MPI/intel/5.1.3.258/intel; \
module load QCh/VASP/5.4.1p1/psxe2015.6; \
module load ScriptLang/python/2.7' # additional commands for PBS script, such as load of moudli
}
Attention! You should set up passwordless access to cluster. See here http://www.linuxproblem.org/art_9.html
If you use some other schedule system on your cluster, use different ssh port, please ask developer.
DEFAULT_CLUSTER = 'cee' # key from CLUSTERS dictionary described above
PATH2PROJECT = '' # path to project on cluster relative to home folder
PATH2POTENTIALS = '/path/to/potentials' # path to folder with VASP potentials on local machine
PATH2ARCHIVE = '/storage/amg/aksenov/' # additional folder on cluster used as a copy of calculations (e.g. storage of charge density, wavefunctions)
PATH2JMOL = 'jmol' # executable for jmol
PATH2PHONOPY = 'phonopy' # executable for phonopy