Exemplo n.º 1
0
#! /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'
                 })))
Exemplo n.º 2
0
#! /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
Exemplo n.º 3
0
#! /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
Exemplo n.º 4
0
#! /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
Exemplo n.º 5
0
#! /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
Exemplo n.º 6
0
#! /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
    )
Exemplo n.º 7
0
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'
                }
            )
        )
    )
Exemplo n.º 8
0
#! /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'
            )