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()
