mirror of https://github.com/QMCPACK/qmcpack.git
labs: modernize nexus script for "your system" example
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6931 e5b18d87-469d-4833-9cc0-8cdfa06e9491
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@ -1,13 +1,13 @@
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#! /usr/bin/env python
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# import project suite functions
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from project import settings,Job,run_project,get_machine
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from project import generate_physical_system
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from project import generate_pwscf
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from project import generate_pw2qmcpack
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from project import generate_qmcpack,vmc,loop,linear,dmc
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# import Nexus functions
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from nexus import settings,job,run_project,get_machine
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from nexus import generate_physical_system
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from nexus import generate_pwscf
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from nexus import generate_pw2qmcpack
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from nexus import generate_qmcpack,vmc,loop,linear,dmc
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# project suite settings
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# Nexus settings
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settings(
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pseudo_dir = './pseudopotentials',
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runs = '',
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@ -15,18 +15,25 @@ settings(
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status_only = 0,
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generate_only = 0,
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sleep = 3,
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#machine = 'ws4',
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machine = 'vesta',
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account = 'QMC_2014_training'
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account = 'QMCPACK-Training',
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)
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# allow max of one job at a time (lab only)
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vesta = get_machine('vesta')
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vesta.queue_size = 1
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# specify job details
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if settings.machine.startswith('ws'): # running on workstation
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dftjob = job(cores=4,app='pw.x')
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p2qjob = job(cores=1,app='pw2qmcpack.x')
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qmcjob = job(cores=4,app='qmcpack')
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else: # running on Vesta
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appdir = '/soft/applications/qmcpack/Binaries/'
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dftjob = job(nodes= 4,threads= 1,hours=1,app=appdir+'pw.x')
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p2qjob = job(cores= 1,threads= 1,hours=1,app=appdir+'pw2qmcpack.x')
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qmcjob = job(nodes=32,threads=16,hours=1,app=appdir+'qmcpack')
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# locations of pwscf, pw2qmcpack and qmcpack executables
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pwscf = '/soft/applications/qmcpack/DFT_Binaries/pw.x'
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pw2qmcpack = '/soft/applications/qmcpack/DFT_Binaries/pw2qmcpack.x'
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qmcpack = '/soft/applications/qmcpack/build_XL_real/bin/qmcapp'
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vesta = get_machine('vesta') # allow one job at a time (lab only)
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vesta.queue_size = 1
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#end if
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# details of your physical system (diamond conventional cell below)
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@ -75,7 +82,7 @@ sims = []
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scf = generate_pwscf(
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identifier = 'scf',
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path = my_project_name,
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job = Job(nodes=32,hours=2,app=pwscf),
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job = dftjob,
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input_type = 'scf',
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system = my_system,
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pseudos = my_dft_pps,
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@ -92,7 +99,7 @@ sims.append(scf)
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p2q = generate_pw2qmcpack(
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identifier = 'p2q',
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path = my_project_name,
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job = Job(cores=1,hours=2,app=pw2qmcpack),
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job = p2qjob,
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write_psir = False,
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dependencies = (scf,'orbitals')
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)
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@ -102,7 +109,7 @@ sims.append(p2q)
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qmc = generate_qmcpack(
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identifier = 'vmc',
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path = my_project_name,
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job = Job(nodes=32,hours=2,threads=16,app=qmcpack),
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job = qmcjob,
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input_type = 'basic',
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system = my_system,
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bconds = my_bconds,
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@ -163,7 +170,7 @@ run_project(sims)
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#opt = generate_qmcpack(
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# identifier = 'opt',
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# path = my_project_name,
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# job = Job(nodes=32,hours=2,threads=16,app=qmcpack),
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# job = qmcjob,
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# input_type = 'basic',
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# system = my_system,
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# bconds = my_bconds,
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@ -179,7 +186,7 @@ run_project(sims)
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#qmc = generate_qmcpack(
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# identifier = 'qmc',
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# path = my_project_name,
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# job = Job(nodes=32,hours=2,threads=16,app=qmcpack),
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# job = qmcjob,
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# input_type = 'basic',
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# system = my_system,
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# bconds = my_bconds,
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