def test_submit_script(self):
"""
Test the creation of a simple submission script.
"""
from aiida.schedulers.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, CodeRunMode
scheduler = SlurmScheduler()
job_tmpl = JobTemplate()
job_tmpl.shebang = '#!/bin/bash'
job_tmpl.uuid = str(uuid.uuid4())
job_tmpl.job_resource = scheduler.create_job_resource(num_machines=1, num_mpiprocs_per_machine=1)
job_tmpl.max_wallclock_seconds = 24 * 3600
code_info = CodeInfo()
code_info.cmdline_params = ['mpirun', '-np', '23', 'pw.x', '-npool', '1']
code_info.stdin_name = 'aiida.in'
job_tmpl.codes_info = [code_info]
job_tmpl.codes_run_mode = CodeRunMode.SERIAL
submit_script_text = scheduler.get_submit_script(job_tmpl)
assert submit_script_text.startswith('#!/bin/bash')
assert '#SBATCH --no-requeue' in submit_script_text
assert '#SBATCH --time=1-00:00:00' in submit_script_text
assert '#SBATCH --nodes=1' in submit_script_text
assert "'mpirun' '-np' '23' 'pw.x' '-npool' '1' < 'aiida.in'" in submit_script_text
def test_submit_script_with_num_cores_per_machine_and_mpiproc1(self): # pylint: disable=invalid-name
"""
Test to verify if scripts works fine if we pass both
num_cores_per_machine and num_cores_per_mpiproc correct values.
It should pass in check:
res.num_cores_per_mpiproc * res.num_mpiprocs_per_machine = res.num_cores_per_machine
"""
from aiida.schedulers.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, CodeRunMode
scheduler = SlurmScheduler()
job_tmpl = JobTemplate()
job_tmpl.shebang = '#!/bin/bash'
job_tmpl.job_resource = scheduler.create_job_resource(
num_machines=1, num_mpiprocs_per_machine=1, num_cores_per_machine=24, num_cores_per_mpiproc=24
)
job_tmpl.uuid = str(uuid.uuid4())
job_tmpl.max_wallclock_seconds = 24 * 3600
code_info = CodeInfo()
code_info.cmdline_params = ['mpirun', '-np', '23', 'pw.x', '-npool', '1']
code_info.stdin_name = 'aiida.in'
job_tmpl.codes_info = [code_info]
job_tmpl.codes_run_mode = CodeRunMode.SERIAL
submit_script_text = scheduler.get_submit_script(job_tmpl)
assert '#SBATCH --no-requeue' in submit_script_text
assert '#SBATCH --time=1-00:00:00' in submit_script_text
assert '#SBATCH --nodes=1' in submit_script_text
assert '#SBATCH --ntasks-per-node=1' in submit_script_text
assert '#SBATCH --cpus-per-task=24' in submit_script_text
assert "'mpirun' '-np' '23' 'pw.x' '-npool' '1' < 'aiida.in'" in submit_script_text
def test_submit_script_with_num_cores_per_mpiproc(self):
"""
Test to verify if scripts works fine if we pass only num_cores_per_mpiproc value
"""
from aiida.schedulers.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, CodeRunMode
scheduler = SlurmScheduler()
job_tmpl = JobTemplate()
job_tmpl.shebang = '#!/bin/bash'
job_tmpl.job_resource = scheduler.create_job_resource(
num_machines=1, num_mpiprocs_per_machine=1, num_cores_per_mpiproc=24)
job_tmpl.uuid = str(uuid.uuid4())
job_tmpl.max_wallclock_seconds = 24 * 3600
code_info = CodeInfo()
code_info.cmdline_params = ['mpirun', '-np', '23', 'pw.x', '-npool', '1']
code_info.stdin_name = 'aiida.in'
job_tmpl.codes_info = [code_info]
job_tmpl.codes_run_mode = CodeRunMode.SERIAL
submit_script_text = scheduler.get_submit_script(job_tmpl)
self.assertTrue('#SBATCH --no-requeue' in submit_script_text)
self.assertTrue('#SBATCH --time=1-00:00:00' in submit_script_text)
self.assertTrue('#SBATCH --nodes=1' in submit_script_text)
self.assertTrue('#SBATCH --ntasks-per-node=1' in submit_script_text)
self.assertTrue('#SBATCH --cpus-per-task=24' in submit_script_text)
self.assertTrue("'mpirun' '-np' '23' 'pw.x' '-npool' '1'" + \
" < 'aiida.in'" in submit_script_text)
def test_submit_script_with_num_cores_per_machine(self):
"""
Test to verify if script works fine if we specify only
num_cores_per_machine value.
"""
from aiida.schedulers.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, CodeRunMode
scheduler = TorqueScheduler()
job_tmpl = JobTemplate()
job_tmpl.shebang = '#!/bin/bash'
job_tmpl.job_resource = scheduler.create_job_resource(
num_machines=1,
num_mpiprocs_per_machine=1,
num_cores_per_machine=24)
job_tmpl.uuid = str(uuid.uuid4())
job_tmpl.max_wallclock_seconds = 24 * 3600
code_info = CodeInfo()
code_info.cmdline_params = [
'mpirun', '-np', '23', 'pw.x', '-npool', '1'
]
code_info.stdin_name = 'aiida.in'
job_tmpl.codes_info = [code_info]
job_tmpl.codes_run_mode = CodeRunMode.SERIAL
submit_script_text = scheduler.get_submit_script(job_tmpl)
self.assertTrue('#PBS -r n' in submit_script_text)
self.assertTrue(submit_script_text.startswith('#!/bin/bash'))
self.assertTrue(
'#PBS -l nodes=1:ppn=24,walltime=24:00:00' in submit_script_text)
self.assertTrue("'mpirun' '-np' '23' 'pw.x' '-npool' '1'" +
" < 'aiida.in'" in submit_script_text)
def test_submit_script_with_num_cores_per_machine_and_mpiproc1(self):
"""
Test to verify if scripts works fine if we pass both
num_cores_per_machine and num_cores_per_mpiproc correct values.
It should pass in check:
res.num_cores_per_mpiproc * res.num_mpiprocs_per_machine = res.num_cores_per_machine
"""
from aiida.schedulers.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, CodeRunMode
scheduler = PbsproScheduler()
job_tmpl = JobTemplate()
job_tmpl.shebang = '#!/bin/bash'
job_tmpl.job_resource = scheduler.create_job_resource(
num_machines=1, num_mpiprocs_per_machine=1, num_cores_per_machine=24, num_cores_per_mpiproc=24
)
job_tmpl.uuid = str(uuid.uuid4())
job_tmpl.max_wallclock_seconds = 24 * 3600
code_info = CodeInfo()
code_info.cmdline_params = ['mpirun', '-np', '23', 'pw.x', '-npool', '1']
code_info.stdin_name = 'aiida.in'
job_tmpl.codes_info = [code_info]
job_tmpl.codes_run_mode = CodeRunMode.SERIAL
submit_script_text = scheduler.get_submit_script(job_tmpl)
self.assertTrue('#PBS -r n' in submit_script_text)
self.assertTrue(submit_script_text.startswith('#!/bin/bash'))
self.assertTrue('#PBS -l select=1:mpiprocs=1:ppn=24' in submit_script_text)
# Note: here 'num_cores_per_machine' should NOT override the mpiprocs
self.assertTrue("'mpirun' '-np' '23' 'pw.x' '-npool' '1'" + " < 'aiida.in'" in submit_script_text)
def test_submit_script(self):
"""
Test the creation of a simple submission script.
"""
from aiida.schedulers.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, CodeRunMode
scheduler = LsfScheduler()
job_tmpl = JobTemplate()
job_tmpl.shebang = '#!/bin/bash'
job_tmpl.uuid = str(uuid.uuid4())
job_tmpl.job_resource = scheduler.create_job_resource(tot_num_mpiprocs=2, parallel_env='b681e480bd.cern.ch')
job_tmpl.max_wallclock_seconds = 24 * 3600
code_info = CodeInfo()
code_info.cmdline_params = ['mpirun', '-np', '2', 'pw.x', '-npool', '1']
code_info.stdin_name = 'aiida.in'
job_tmpl.codes_info = [code_info]
job_tmpl.codes_run_mode = CodeRunMode.SERIAL
submit_script_text = scheduler.get_submit_script(job_tmpl)
self.assertTrue(submit_script_text.startswith('#!/bin/bash'))
self.assertTrue('#BSUB -rn' in submit_script_text)
self.assertTrue('#BSUB -W 24:00' in submit_script_text)
self.assertTrue('#BSUB -n 2' in submit_script_text)
self.assertTrue("'mpirun' '-np' '2' 'pw.x' '-npool' '1'" + \
" < 'aiida.in'" in submit_script_text)
def test_submit_script():
scheduler = PbsproCx1Scheduler()
job_tmpl = JobTemplate()
job_tmpl.uuid = str(uuid.uuid4())
job_tmpl.shebang = '#!/bin/bash -l'
job_tmpl.job_resource = scheduler.create_job_resource(
num_machines=1, num_mpiprocs_per_machine=32)
job_tmpl.max_memory_kb = 2e6
job_tmpl.max_wallclock_seconds = 24.5 * 3600
job_tmpl.queue_name = 'myqueue'
code_info = CodeInfo()
code_info.cmdline_params = ['mpirun', '-np', '23', 'pw.x', '-npool', '1']
code_info.stdin_name = 'aiida.in'
job_tmpl.codes_info = [code_info]
job_tmpl.codes_run_mode = CodeRunMode.SERIAL
submit_script_text = scheduler.get_submit_script(job_tmpl).splitlines()
assert '#PBS -l select=1:ncpus=32:mem=2gb' in submit_script_text
assert '#PBS -l walltime=24:30:00' in submit_script_text
assert '#PBS -q myqueue' in submit_script_text
