def get_quantum_package_sim(**kwargs): from physical_system import generate_physical_system from machines import job from quantum_package import QuantumPackage,generate_quantum_package QuantumPackage.qprc = '' system = generate_physical_system( elem_pos = ''' O 0.000000 0.000000 0.000000 H 0.000000 0.757160 0.586260 H 0.000000 0.757160 -0.586260 ''', ) sim = generate_quantum_package( job = job(machine='ws1',cores=1), system = system, prefix = 'h2o', run_type = 'scf', **kwargs ) assert(isinstance(sim,QuantumPackage)) return sim
def get_pwscf_sim(type='scf'): from nexus_base import nexus_core from machines import job from pwscf import Pwscf,generate_pwscf nexus_core.runs = '' sim = None if type=='scf': sim = generate_pwscf( identifier = 'scf', path = 'scf', job = job(machine='ws1',cores=1), input_type = 'generic', calculation = 'scf', input_dft = 'lda', ecutwfc = 200, conv_thr = 1e-8, nosym = True, wf_collect = True, system = get_system(), pseudos = ['C.BFD.upf'], nogamma = True, ) else: failed() #end if assert(sim is not None) assert(isinstance(sim,Pwscf)) return sim
def get_gamess_sim(type='rhf'): from machines import job from gamess import Gamess, generate_gamess, GamessInput from test_gamess_input import get_files sim = None Gamess.ericfmt = '' files = get_files() if type == 'rhf': gi_input = GamessInput(files['rhf.inp']) sim = generate_gamess( identifier='rhf', path='rhf', job=job(machine='ws1', cores=1), input=gi_input, ) else: failed() #end if assert (sim is not None) assert (isinstance(sim, Gamess)) return sim
def test_minimal_init(): from machines import job from vasp import Vasp, generate_vasp sim = generate_vasp(job=job(machine='ws1', cores=1), ) assert (isinstance(sim, Vasp)) clear_all_sims()
def get_pyscf_to_afqmc_sim(**kwargs): from machines import job from qmcpack_converters import PyscfToAfqmc, generate_pyscf_to_afqmc sim = generate_pyscf_to_afqmc(job=job(machine='ws1', cores=1), **kwargs) assert (isinstance(sim, PyscfToAfqmc)) return sim
def test_pyscf_to_afqmc_minimal_init(): from machines import job from qmcpack_converters import PyscfToAfqmc, generate_pyscf_to_afqmc sim = generate_pyscf_to_afqmc(job=job(machine='ws1', cores=1), ) assert (isinstance(sim, PyscfToAfqmc)) clear_all_sims()
def get_pyscf_sim(**kwargs): from machines import job from pyscf_sim import Pyscf, generate_pyscf sim = generate_pyscf(job=job(machine='ws1', cores=1), **kwargs) assert (isinstance(sim, Pyscf)) return sim
def test_pw2qmcpack_minimal_init(): from machines import job from qmcpack_converters import Pw2qmcpack, generate_pw2qmcpack sim = generate_pw2qmcpack(job=job(machine='ws1', cores=1), ) assert (isinstance(sim, Pw2qmcpack)) clear_all_sims()
def get_pw2qmcpack_sim(**kwargs): from machines import job from qmcpack_converters import Pw2qmcpack, generate_pw2qmcpack sim = generate_pw2qmcpack(job=job(machine='ws1', cores=1), **kwargs) assert (isinstance(sim, Pw2qmcpack)) return sim
def test_minimal_init(): from machines import job from pyscf_sim import Pyscf, generate_pyscf sim = generate_pyscf(job=job(machine='ws1', cores=1), ) assert (isinstance(sim, Pyscf)) clear_all_sims()
def test_minimal_init(): from machines import job for cls,gen in get_class_generators(): sim = gen(job=job(machine='ws1',cores=1)) assert(isinstance(sim,cls)) #end for clear_all_sims()
def get_convert4qmc_sim(**kwargs): from machines import job from qmcpack_converters import Convert4qmc, generate_convert4qmc sim = generate_convert4qmc(job=job(machine='ws1', cores=1), **kwargs) assert (isinstance(sim, Convert4qmc)) return sim
def test_check_result(): from machines import job for cls,gen in get_class_generators(): sim = gen(job=job(machine='ws1',cores=1)) assert(isinstance(sim,cls)) assert(not sim.check_result('anything',None)) #end for clear_all_sims()
def test_minimal_init(): from machines import job from qmcpack import Qmcpack, generate_qmcpack sim = generate_qmcpack( job=job(machine='ws1', cores=1), system=get_system(), ) assert (isinstance(sim, Qmcpack)) sim = generate_qmcpack( identifier='afqmc', job=job(machine='ws1', cores=1), input_type='basic_afqmc', ) assert (isinstance(sim, Qmcpack)) clear_all_sims()
def test_minimal_init(): from machines import job from gamess import Gamess, generate_gamess Gamess.ericfmt = '' sim = generate_gamess(job=job(machine='ws1', cores=1), ) assert (isinstance(sim, Gamess)) clear_all_sims()
def test_minimal_init(): from machines import job from rmg import Rmg,generate_rmg sim = generate_rmg( job = job(machine='ws1',cores=1), ) assert(isinstance(sim,Rmg)) clear_all_sims()
def test_check_sim_status(): from machines import job for cls,gen in get_class_generators(): sim = gen(job=job(machine='ws1',cores=1)) assert(isinstance(sim,cls)) sim.check_sim_status() assert(sim.finished) assert(not sim.failed) #end for clear_all_sims()
def test_minimal_init(): from machines import job from pwscf import Pwscf,generate_pwscf sim = generate_pwscf( job = job(machine='ws1',cores=1), system = get_system(), ) assert(isinstance(sim,Pwscf)) clear_all_sims()
def get_qmcpack_sim(type='rsqmc', **kwargs): from machines import job from qmcpack import Qmcpack, generate_qmcpack if type == 'rsqmc': tiling = kwargs.pop('tiling', (1, 1, 1)) sim = generate_qmcpack(job=job(machine='ws1', cores=1), system=get_system(tiling=tiling), **kwargs) elif type == 'afqmc': sim = generate_qmcpack(job=job(machine='ws1', cores=1), input_type='basic_afqmc', **kwargs) else: failed() #end if assert (isinstance(sim, Qmcpack)) return sim
def get_workflow(): machine = get_machine('theta') machine.account = 'ABC123' test_job = job(machine='theta', nodes=1, app_command='test.x') sims = get_test_workflow(7, job=test_job) levels = [] levels.append([sims.s0, sims.s1, sims.s2]) levels.append([sims.s3, sims.s5, sims.s7, sims.s10]) levels.append([sims.s4, sims.s6, sims.s8, sims.s11]) levels.append([sims.s9, sims.s12]) return sims, levels
def setup_vasp_sim(path, identifier='vasp', files=False): import shutil from nexus_base import nexus_core from machines import job from physical_system import generate_physical_system from vasp import generate_vasp, Vasp copy_files = files del files nexus_core.runs = '' files = get_files() dia16 = generate_physical_system(structure=files['d16bulk.POSCAR'], C=4) sim = generate_vasp( identifier=identifier, path=path, job=job(machine='ws1', cores=1), system=dia16, pseudos=['C.POTCAR'], input_type='generic', istart=0, icharg=2, encut=450, nsw=5, ibrion=2, isif=2, kcenter='monkhorst', kgrid=(2, 2, 2), kshift=(0, 0, 0), ) assert (isinstance(sim, Vasp)) if copy_files: vfiles = [ 'diamond_INCAR', 'diamond_KPOINTS', 'diamond_POSCAR', 'diamond_POTCAR', ] for vfile in vfiles: shutil.copy2(files[vfile], path) #end for #end if return sim
def test_incorporate_result(): from generic import NexusError from machines import job for cls,gen in get_class_generators(): sim = gen(job=job(machine='ws1',cores=1)) assert(isinstance(sim,cls)) try: sim.incorporate_result('anything',None,None) raise FailedTest except NexusError: None except FailedTest: failed() except Exception as e: failed(str(e)) #end try #end for clear_all_sims()
def test_incorporate_result(): from generic import NexusError,obj from machines import job from simulation import Simulation from gamess import generate_gamess,Gamess Gamess.ericfmt = '' other = Simulation() gms = generate_gamess( job = job(machine='ws1',cores=1), ) Gamess.ericfmt = None sim = get_quantum_package_sim() try: sim.get_result('unknown',None) raise FailedTest except NexusError: None except FailedTest: failed() except Exception as e: failed(str(e)) #end try try: sim.get_result('orbitals',other) raise FailedTest except NexusError: None except FailedTest: failed() except Exception as e: failed(str(e)) #end try clear_all_sims()