#! /usr/bin/env python3
from project import settings
settings(local_directory='./',
runs='runs',
results='results',
pseudo_dir='./pseudopotentials',
sleep=3,
generate_only=False,
status_only=False,
machine='machine_name',
account='cluster_account',
machine_info=dict(
oic5=dict(local_directory='/your/path/to/local_directory/on/oic5',
app_directory='/where/you/keep/apps/on/oic5',
app_directories={
'qmcpack': '/path/to/qmcpack/on/oic5',
'pw.x': '/path/to/pw.x/on/oic5',
'myqmcpack': '/path/to/myqmcpack/on/oic5'
}),
edison=dict(
local_directory='/your/path/to/local_directory/on/edison',
app_directory='/where/you/keep/apps/on/edison',
app_directories={
'qmcpack': '/path/to/qmcpack/on/edison',
'pw.x': '/path/to/pw.x/on/edison',
'myqmcpack': '/path/to/myqmcpack/on/edison'
})))
#! /usr/bin/env python3
# import project suite functions
from project import settings, Job, run_project, get_machine
from project import generate_physical_system
from project import generate_pwscf
from project import generate_pw2qmcpack
from project import generate_qmcpack, vmc, loop, linear, dmc
# project suite settings
settings(pseudo_dir='./pseudopotentials',
runs='',
results='',
status_only=0,
generate_only=0,
sleep=3,
machine='vesta',
account='QMC_2014_training')
# allow max of one job at a time (lab only)
vesta = get_machine('vesta')
vesta.queue_size = 1
# locations of pwscf, pw2qmcpack and qmcpack executables
pwscf = '/soft/applications/qmcpack/DFT_Binaries/pw.x'
pw2qmcpack = '/soft/applications/qmcpack/DFT_Binaries/pw2qmcpack.x'
qmcpack = '/soft/applications/qmcpack/build_XL_real/bin/qmcapp'
# details of your physical system (diamond conventional cell below)
my_project_name = 'diamond_vmc' # directory to perform runs
my_dft_pps = ['C.BFD.upf'] # pwscf pseudopotentials
#! /usr/bin/env python
from project import settings
from project import Structure,PhysicalSystem
from project import generate_pwscf,Job
from project import ProjectManager
# set global parameters of project suite
settings(
pseudo_dir = './pseudopotentials', # directory with pseudopotentials
generate_only = 0, # only generate input files, T/F
status_only = 0, # only show run status, T/F
machine = 'node16' # local machine is 16 core workstation
)
# describe the physical system
T_structure = Structure() # empty structure
T_structure.read_xyz('./Ge_T_16.xyz') # read in Ge T interstitial structure
T_structure.reset_axes([ # specify cell axes (in Angstrom)
[ 5.66, 5.66, 0. ],
[ 0. , 5.66, 5.66],
[ 5.66, 0. , 5.66]
])
T_system = PhysicalSystem( # make the physical system
structure = T_structure, # out of the T interstitial structure
#! /usr/bin/env python
from project import settings
from project import Structure, PhysicalSystem
from project import generate_pwscf, Job
from project import ProjectManager
# set global parameters of project suite
settings(
pseudo_dir='./pseudopotentials', # directory with pseudopotentials
generate_only=0, # only generate input files, T/F
status_only=0, # only show run status, T/F
machine='node16' # local machine is 16 core workstation
)
# describe the physical system
T_structure = Structure() # empty structure
T_structure.read_xyz('./Ge_T_16.xyz') # read in Ge T interstitial structure
T_structure.reset_axes([ # specify cell axes (in Angstrom)
[5.66, 5.66, 0.], [0., 5.66, 5.66], [5.66, 0., 5.66]
])
T_system = PhysicalSystem( # make the physical system
structure=T_structure, # out of the T interstitial structure
Ge=4 # pseudo-Ge has 4 valence electrons
)
# specify MP k-point grids for successive relaxations
supercell_kgrids = [
(1, 1, 1), # 1 k-point
#! /usr/bin/env python
from project import settings, ProjectManager, Job
from project import Structure, PhysicalSystem
from project import loop, linear, vmc, dmc
from qmcpack_calculations import basic_qmc
#general settings for the project suite
settings(
pseudo_dir='./pseudopotentials', # directory with all pseudopotentials
sleep=3, # check on runs every 'sleep' seconds
generate_only=0, # only make input files
status_only=0, # only show status of runs
machine='node16', # local machine is 16 core workstation
)
#generate the C20 physical system
# specify the xyz file
structure_file = 'c20.cage.xyz'
# make an empty structure object
structure = Structure()
# read in the xyz file
structure.read_xyz(structure_file)
# place a bounding box around the structure
structure.bounding_box(
box='cubic', # cube shaped cell
scale=1.5 # 50% extra space
)
# make it a gamma point cell
structure.add_kmesh(
kgrid=(1, 1, 1), # Monkhorst-Pack grid
#! /usr/bin/env python
from project import settings,ProjectManager,Job
from project import Structure,PhysicalSystem
from project import loop,linear,vmc,dmc
from qmcpack_calculations import basic_qmc
#general settings for the project suite
settings(
pseudo_dir = './pseudopotentials',# directory with all pseudopotentials
sleep = 3, # check on runs every 'sleep' seconds
generate_only = 0, # only make input files
status_only = 0, # only show status of runs
machine = 'node16', # local machine is 16 core workstation
)
#generate the C20 physical system
# specify the xyz file
structure_file = 'c20.cage.xyz'
# make an empty structure object
structure = Structure()
# read in the xyz file
structure.read_xyz(structure_file)
# place a bounding box around the structure
structure.bounding_box(
box = 'cubic', # cube shaped cell
scale = 1.5 # 50% extra space
)
settings(
local_directory = './',
runs = 'runs',
results = 'results',
pseudo_dir = './pseudopotentials',
sleep = 3,
generate_only = False,
status_only = False,
machine = 'machine_name',
account = 'cluster_account',
machine_info = dict(
oic5 = dict(
local_directory = '/your/path/to/local_directory/on/oic5',
app_directory = '/where/you/keep/apps/on/oic5',
app_directories = {
'qmcapp' :'/path/to/qmcapp/on/oic5',
'pw.x' :'/path/to/pw.x/on/oic5',
'myqmcapp':'/path/to/myqmcapp/on/oic5'
}
),
edison = dict(
local_directory = '/your/path/to/local_directory/on/edison',
app_directory = '/where/you/keep/apps/on/edison',
app_directories = {
'qmcapp' :'/path/to/qmcapp/on/edison',
'pw.x' :'/path/to/pw.x/on/edison',
'myqmcapp':'/path/to/myqmcapp/on/edison'
}
)
)
)
#! /usr/bin/env python
from project import settings
settings(
generate_only = True, # only write input files, do not run
sleep = 3, # check on jobs every 3 seconds
pseudo_dir = './pseudopotentials', # path to PP file collection
machine = 'node8' # local machine is an 8 core workstation
)
settings(
status_only = True, # only write job status, do not run
generate_only = True, # only write input files, do not run
sleep = 3, # check on jobs every 3 seconds
pseudo_dir = './pseudopotentials', # path to PP file collection
local_directory = './' # base path for runs and results
runs = 'runs', # runs directory
results = 'results', # results directory
machine = 'titan', # local machine is Titan
account = 'MAT123', # allocation account on Titan
machine_info = dict(
oic5 = dict(
local_directory = '/home/your_id',
),
kraken = dict(
local_directory = '/nics/b/home/your_id'
)