from nexus import generate_pwscf from nexus import generate_pw2qmcpack from nexus import generate_qmcpack, vmc, loop, linear, dmc # Nexus settings settings(pseudo_dir='./pseudopotentials', runs='', results='', status_only=0, generate_only=0, sleep=10, machine='vesta', account='QMCPACK-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/Binaries/pw.x' pw2qmcpack = '/soft/applications/qmcpack/Binaries/pw2qmcpack.x' qmcpack = '/soft/applications/qmcpack/Binaries/qmcpack' # run directory and pseudopotentials directory = 'bcc-beryllium' # directory to perform runs dft_pps = ['Be.ncpp'] # pwscf pseudopotentials qmc_pps = ['Be.xml'] # qmcpack pseudopotentials # job details dft_job = job(cores=16, hours=2, queue="qmcpack", app=pwscf) p2q_job = job(cores=1, hours=2, queue="qmcpack", app=pw2qmcpack)
threads=1, hours=1, queue='qmcpack', app=appdir + 'pw.x') p2qjob = job(cores=1, threads=1, hours=1, queue='qmcpack', app=appdir + 'pw2qmcpack.x') qmcjob = job(nodes=32, threads=16, hours=1, queue='qmcpack', app=appdir + 'qmcpack') vesta = get_machine('vesta') # allow one job at a time (lab only) vesta.queue_size = 1 #end if # 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 my_qmc_pps = ['C.BFD.xml'] # qmcpack pseudopotentials # generate your system # units : 'A'/'B' for Angstrom/Bohr # axes : simulation cell axes in cartesian coordinates (a1,a2,a3) # elem : list of atoms in the system # pos : corresponding atomic positions in cartesian coordinates # kgrid : Monkhorst-Pack grid # kshift : Monkhorst-Pack shift (between 0 and 0.5)
from nexus import generate_physical_system from nexus import generate_pwscf b = '\n'+40*'='+'\n' settings( pseudo_dir = './pseudopotentials', machine = 'ws16' #machine = 'titan', #account = 'XYZ123', ) if settings.machine=='ws16': scf_job = job(cores=16,app='pw.x') elif settings.machine=='titan': titan = get_machine('titan') titan.queue_size = 2 scf_job = job(nodes=1,hours=1,app='pw.x') else: print 'no jobs for machine!' #end if s = read_structure('d16bulk.POSCAR') s.remove([[0.8925,0.8925,0.8925]]) print b+'structure w/ vacancy\n',s s.write('d16vac.xsf') dia16vac = generate_physical_system( structure = s, C = 4, )