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.scheduler.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, code_run_modes
s = SlurmScheduler()
job_tmpl = JobTemplate()
job_tmpl.job_resource = s.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 = code_run_modes.SERIAL
submit_script_text = s.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(self):
"""
Test the creation of a simple submission script.
"""
from aiida.scheduler.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, code_run_modes
s = SlurmScheduler()
job_tmpl = JobTemplate()
job_tmpl.uuid = str(uuid.uuid4())
job_tmpl.job_resource = s.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 = code_run_modes.SERIAL
submit_script_text = s.get_submit_script(job_tmpl)
self.assertTrue(submit_script_text.startswith('#!/bin/bash'))
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( "'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.scheduler.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, code_run_modes
s = PbsproScheduler()
job_tmpl = JobTemplate()
job_tmpl.job_resource = s.create_job_resource(
num_machines=1,
num_mpiprocs_per_machine=2,
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 = code_run_modes.SERIAL
submit_script_text = s.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=2' 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 to verify if scripts works fine with default options
"""
from aiida.scheduler.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, code_run_modes
s = PbsproScheduler()
job_tmpl = JobTemplate()
job_tmpl.job_resource = s.create_job_resource(num_machines=1, num_mpiprocs_per_machine=1)
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 = code_run_modes.SERIAL
submit_script_text = s.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 walltime=24:00:00' in submit_script_text)
self.assertTrue('#PBS -l select=1' 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_mpiproc(self):
"""
Test to verify if scripts works fine if we pass only
num_cores_per_mpiproc value
"""
from aiida.scheduler.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, code_run_modes
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_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 = code_run_modes.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(self):
"""
Test the creation of a simple submission script.
"""
from aiida.scheduler.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, code_run_modes
s = LsfScheduler()
job_tmpl = JobTemplate()
job_tmpl.shebang = '#!/bin/bash'
job_tmpl.uuid = str(uuid.uuid4())
job_tmpl.job_resource = s.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 = code_run_modes.SERIAL
submit_script_text = s.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 )