diff --git a/project_template/project_conf.py b/project_template/project_conf.py index 12ad29e..6d73063 100644 --- a/project_template/project_conf.py +++ b/project_template/project_conf.py @@ -1,45 +1,38 @@ # -*- coding: utf-8 -*- """ Control of project - -TODO: -cif2cell installation check or add to siman """ from __future__ import division, unicode_literals, absolute_import -NEW_BATCH = True # for testing new batch system based on set sequences - -PBS_PROCS = True # if true than #PBS -l procs="+str(number_cores) is used -WALLTIME_LIMIT = True +"""General parameters""" +PATH2POTENTIALS = '/home/aksenov/scientific_projects/PAW_PBE_VASP' +pmgkey = "AWqKPyV8EmTRlf1t" # please get your own key from materials project for pymatgen +PATH2DATABASE = '/home/aksenov/Data/CEStorage/' +PATH2JMOL = 'jmol' +PATH2NEBMAKE = '~/Simulation_wrapper/vts/nebmake.pl' # http://theory.cm.utexas.edu/vasp/scripts.html +geo_folder = './' # duplicate structures using .geo format files in this folder -"""Cluster constants""" -# cluster_address = 'aksenov@10.30.16.62' # -# CLUSTER_ADDRESS = cluster_address -# cluster_home = '/home/aksenov/' # needed only for SLURM std out and std err -# CLUSTER_PYTHONPATH = '/usr/lib64/python2.7/site-packages/numpy' -# SCHEDULE_SYSTEM = 'SLURM' #see write_batch_header() -# corenum = 16; #queue = ' -l cmmd ' -# CORENUM = corenum -CLUSTERS = {} -DEFAULT_CLUSTER = 'cee' +"""Cluster parameters""" PATH2PROJECT = '' # path to project on cluster relative to home folder -# project_path_cluster = '' -# PATH_TO_PROJECT_ON_CLUSTER = project_path_cluster - +DEFAULT_CLUSTER = 'cee' +PBS_PROCS = True # if true than #PBS -l procs="+str(number_cores) is used +WALLTIME_LIMIT = True -CLUSTERS['cee'] = {'address':'aksenov@10.30.16.62', +#description of user clusters: +CLUSTERS = {} +CLUSTERS['cee'] = { +'address':'aksenov@10.30.16.62', 'vasp_com':'prun /opt/vasp/bin/vasp5.4.1MPI_aksenov', -# 'vasp_com':'prun /opt/vasp/bin/vasp5.4.1MPI_ncl', - 'homepath':'/home/aksenov/', 'schedule':'SLURM', 'corenum':16, 'pythonpath':'/usr/lib64/python2.7/site-packages/numpy' } -CLUSTERS['skol'] = {'address':'Dmitry.Aksenov@10.30.17.12', +CLUSTERS['skol'] = { +'address':'Dmitry.Aksenov@10.30.17.12', 'vasp_com':'mpirun vasp_std', 'homepath':'/home/Dmitry.Aksenov/', 'schedule':'PBS', @@ -49,7 +42,8 @@ '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', } -CLUSTERS['bsu'] = {'address':'aleksenov_d@95.167.109.79', +CLUSTERS['bsu'] = { +'address':'aleksenov_d@95.167.109.79', 'vasp_com':'mpiexec --prefix /home/aleksenov_d/mpi/openmpi-1.6.3/installed vasp', 'homepath':'/home/aleksenov_d', 'schedule':'PBS', @@ -60,96 +54,21 @@ - - -"""Local constants""" -PATH2POTENTIALS = '/home/aksenov/scientific_projects/PAW_PBE_VASP' -pmgkey = "AWqKPyV8EmTRlf1t" - -path_to_paper = '/home/aksenov/Research/CEStorage/aksenov_report/' -# PATH2DATABASE = '/home/aksenov/Data/CEStorage/_aksenov' -PATH2DATABASE = '/home/aksenov/Data/CEStorage/' -# gb4_geo_folder = '/home/dim/Simulation_wrapper/gb4/out/' -#we have gb5! -PATH2JMOL = 'jmol' -PATH2NEBMAKE = '~/Simulation_wrapper/vts/nebmake.pl' - -geo_folder = './' -# path_to_images = '/home/aksenov/ydisk/cathode_report/images/' -path_to_images = path_to_paper+'/fig/' -# path_to_jmol = '/home/dim/installed/jmol-14.2.12_2015.02.11/jmol.sh ' -path_to_wrapper = '/home/aksenov/Simulation_wrapper/' - +"""Other parameters for developers, can be removed""" +NEW_BATCH = True # for testing new batch system based on set sequences # RAMDISK = '/mnt/ramdisk/' RAMDISK = None EXCLUDE_NODES = 1 - - -"""List of constants determined during installation""" CIF2CELL = True - - - - +path_to_wrapper = '/home/aksenov/Simulation_wrapper/' +path_to_images = path_to_paper+'/fig/' +path_to_paper = '/home/aksenov/Research/CEStorage/aksenov_report/' """List of manually added calculations:""" +#Deprecated, now not really needed MANUALLY_ADDED = [# calc name, calc folder, calc des ( 'Li111' ,"Li", "2 Li" ), ( 'Rb111' ,"Rb/bcc", "2 Rb" ), ] - - - - - - - - - - - - - - - - - - - -""" -Naming conventions: - -endings: -'_ml' - was used to show that this calculation uses manual equilibrium lattice determination and -contains several versions of identical structures with different -lattice constants. Now not in use, because I always use this method. Usually 16 versions for hcp; - -'_r' - calculation with structure constructed for fitted lattice constants; -Now was replaced with '.f'; Usually one version. -'.ur' - unrelaxed -.r - relaxed atomic positions -.o - optimised cell and volume and atomic positions automatically -'.f' - fitted -'.fr' - means that current calculation based on the structure for which lattice constants were fitted and -positions of atoms were relaxed. However see description to know for wich set they were fitted and relaxed. -Calculations with '.f' and '.fr' can have different versions which are correspondig to different sets. - -.m - only matrix, all impurities were removed and matrix was freezed - - -letters in name, wich are usually between didgits and element's names: -b - stands for bulk, which denote ideal cells without boundaries. -g - cells with grain boundary; -v - means that impurity is in the volume of grain; far away from boundaries; -i - means that impurity is close to interface plane (grain boundary) - -Versions: -20 - usually means that lattice constatns was used from other calculation and this is very good assumtion. - - -""" - - -