start:siman:simanrc.py
"""
User-related settings for siman
"""
local_path = '/home/anton/jupyter/icys_2023/' #path to folder with project
PATH2POTENTIALS = local_path+'potcars' #path to folder with potentials
PATH2NEBMAKE = local_path+'tools/vts/nebmake.pl' #path to tool for NEB calculations
cluster_tools = local_path+'tools/' #path to tools folder
PATH2JMOL = 'java -jar Jmol.jar' #how to run Jmol program via bash
AUTO_UPDATE_DB = True
pmgkey = "your_api_key" #API_KEY can be generated in the following webpage: https://materialsproject.org/dashboard
"""Cluster settings"""
DEFAULT_CLUSTER = 'geo' #short name of cluster
user = 'a.boev'
from siman.header import CLUSTERS
#couple examples of cluster settings (for 'geo' and 'raz' machines).
CLUSTERS['geo'] = {'address':user+'@95.71.121.195', #cluster address
'vasp_com':'mpirun /opt/vasp/bin/vasp_std', #command for VASP perfoming on cluster
'homepath':'/home/'+user, #path to home directory on cluster
'schedule':'SLURM', #type of schedule system using on cluster
'walltime':'2:00:00', #maximum time for job execution, hours:minutes:seconds, after this time since job was started process will be killed by system
'corenum':2, #number of cores for perfoming of one job on cluster
}
CLUSTERS['raz'] = {'address':user+'@10.16.77.19', #cluster address
'vasp_com':'mpirun vasp_std', #command for VASP perfoming on cluster
'homepath':'/home/'+user, #path to home directory on cluster
'schedule':'SLURM', #type of schedule system using on cluster
'walltime':'2:00:00', #maximum time for job execution, hours:minutes:seconds, after this time since job was started process will be killed by system
'corenum':2, #number of cores for perfoming of one job on cluster
'modules':'module load devtools/compiler/nvhpc/20.11; \
module load q-ch/vasp/5.4.4_OPT; \
\nulimit -s unlimited\n\
'
}
start/siman/simanrc.py.txt · Last modified: 2024/03/27 17:02 by a.boev