import sys
sys.path.extend(['/home/aksenov/Simulation_wrapper/siman', '/home/aksenov/Simulation_wrapper/SSHTools'])
sys.path.extend(['C:/programms/siman-0.2', 'C:/programms/SSHTools']) #path to siman package and SSHtools
from analysis import calc_redox
from database import get_from_database
from SSHTools import SSHTools
The database server address is '10.30.100.28'. Use your account data and private rsa key (created earlier and added to server)
ssh = SSHTools()
# ssh.setup(user="Andriy.Zhugayevych",host="cluster.skoltech.ru",pkey="C:/Users/azh/Sys/Internet/SSH/skoltech/key2.ppk")
ssh.setup(user="aksenov",host="10.30.100.28",pkey="/home/aksenov/.ssh/id_rsa")
The first two arguments are concentrations. The second argument is material. To clarify the inquiry use inquiry_keys. To switch off messages use silent = 1
cl1, cl2 = get_from_database('x1', 'x0', 'LiTiS2', ssh_object = ssh)
calc_redox(cl1, cl2)
Files for x1 : 1 LiTiS2/bin/x1_PBEpaw400.pickle 2 LiTiS2/bin/x1_UGGA-Upaw400.pickle 3 LiTiS2/em/bin/x1_PBEpaw400_vs1.pickle 4 LiTiS2/em/bin/x1_PBEpaw400_vs3.pickle 5 LiTiS2/em/bin/x1_PBEpaw400_vs4.pickle 6 LiTiS2/em/bin/x1_PBEpaw400_vs5.pickle 7 LiTiS2/em/bin/x1_PBEpaw400_vs2.pickle 8 LiTiS2/em/bin/x1_PBEpaw400_cg4.pickle 9 LiTiS2/em/bin/x1_UGGA-Upaw400_vs3.pickle 10 LiTiS2/em/bin/x1_UGGA-Upaw400_vs7.pickle 11 LiTiS2/em/bin/x1_UGGA-Upaw400_vs5.pickle 12 LiTiS2/em/bin/x1_UGGA-Upaw400_cg4.pickle 13 LiTiS2/em/bin/x1_UGGA-Upaw400_vs4.pickle 14 LiTiS2/em/bin/x1_UGGA-Upaw400_vs1.pickle 15 LiTiS2/em/bin/x1_UGGA-Upaw400_vs6.pickle 16 LiTiS2/em/bin/x1_UGGA-Upaw400_vs2.pickle 17 LiTiS2/aks/bin/x1_UPBE-Upaw400_s10_su_4uis_100.pickle Files for x0 : 1 LiTiS2/bin/x0_PBEpaw400.pickle 2 LiTiS2/em/bin/x0_PBEpaw400_vs1.pickle 3 LiTiS2/em/bin/x0_PBEpaw400_vs6.pickle 4 LiTiS2/em/bin/x0_PBEpaw400_vs3.pickle 5 LiTiS2/em/bin/x0_PBEpaw400_vs7.pickle 6 LiTiS2/em/bin/x0_PBEpaw400_vs9.pickle 7 LiTiS2/em/bin/x0_PBEpaw400_vs8.pickle 8 LiTiS2/em/bin/x0_PBEpaw400_vs4.pickle 9 LiTiS2/em/bin/x0_PBEpaw400_vs2.pickle 10 LiTiS2/em/bin/x0_PBEpaw400_vs5.pickle 11 LiTiS2/aks/bin/x0_UPBE-Upaw400_id_su_s10_su_4uis_100.pickle I choose first entries for both concentrations: LiTiS2/bin/x1_PBEpaw400.pickle and LiTiS2/bin/x0_PBEpaw400.pickle -- LiTiS2 | 1.91 eV | -2.7 %
{}
#clarifying with 'PBEpaw400' and 'vs2' tags
cl1, cl2 = get_from_database('x1', 'x0', 'LiTiS2', inquiry_keys = ['PBEpaw400', 'vs2'], ssh_object = ssh)
calc_redox(cl1, cl2)
Files for x1 : 1 LiTiS2/em/bin/x1_PBEpaw400_vs2.pickle Files for x0 : 1 LiTiS2/em/bin/x0_PBEpaw400_vs2.pickle I choose first entries for both concentrations: LiTiS2/em/bin/x1_PBEpaw400_vs2.pickle and LiTiS2/em/bin/x0_PBEpaw400_vs2.pickle -- LiTiS2 | 1.91 eV | 3.6 %
{}
for mat in ['LiCoO2', 'LiMn2O4', 'LiFePO4', 'NaFePO4', 'NaMnAsO4', 'LiVPO4F',
'KVPO4F', 'Na2FePO4F', 'KFeSO4F', 'LiVP2O7', 'Na2FeVF7']:
cl1, cl2 = get_from_database('x1', 'x0', mat, inquiry_keys = ['UGGA'], silent = 1, ssh_object = ssh)
calc_redox(cl1, cl2)
-- LiCoO2 | 3.93 eV | -0.1 % -- LiMn2O4 | 3.63 eV | 5.7 % -- LiFePO4 | 3.51 eV | 4.3 % -- NaFePO4 | 3.09 eV | 12.5 % -- NaMnAsO4 | 3.53 eV | 13.9 % -- LiVPO4F | 3.93 eV | 7.3 % -- KVPO4F | 4.03 eV | 8.7 % -- Na2FePO4F | 4.11 eV | 3.9 % -- KFeSO4F | 3.79 eV | 10.5 % -- LiVP2O7 | 3.93 eV | 3.5 % -- Na2FeVF7 | 4.22 eV | 7.6 %
cl1, cl2 = get_from_database('x1', 'x0', 'LiFePO4', inquiry_keys = ['aks'], silent = 0, ssh_object = ssh)
calc_redox(cl1, cl2)
Files for x1 : 1 LiFePO4/aks/bin/x1_UPBE-Upaw400_s10_su_4uis_100.pickle Files for x0 : 1 LiFePO4/aks/bin/x0_UPBE-Upaw400_id_su_s10_su_4uis_100.pickle I choose first entries for both concentrations: LiFePO4/aks/bin/x1_UPBE-Upaw400_s10_su_4uis_100.pickle and LiFePO4/aks/bin/x0_UPBE-Upaw400_id_su_s10_su_4uis_100.pickle -- LiFePO4 | 3.45 eV | 4.7 %
{}
add_loop('YBaCo4O7_exp', '1uY', 1, input_geo_format = 'cee_database', cee_args = {'section':'Catalysts'}, it_folder = 'YBaCo4O7/P63MC', )