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_bad_shebang(self):
"""Test that first line of submit script is as expected."""
from aiida.schedulers.datastructures import JobTemplate
from aiida.common.datastructures import CodeInfo, CodeRunMode
scheduler = SlurmScheduler()
code_info = CodeInfo()
code_info.cmdline_params = [
'mpirun', '-np', '23', 'pw.x', '-npool', '1'
]
code_info.stdin_name = 'aiida.in'
for (shebang, expected_first_line) in ((None, '#!/bin/bash'), ('', ''),
('NOSET', '#!/bin/bash')):
job_tmpl = JobTemplate()
if shebang == 'NOSET':
pass
else:
job_tmpl.shebang = shebang
job_tmpl.job_resource = scheduler.create_job_resource(
num_machines=1, num_mpiprocs_per_machine=1)
job_tmpl.codes_info = [code_info]
job_tmpl.codes_run_mode = CodeRunMode.SERIAL
submit_script_text = scheduler.get_submit_script(job_tmpl)
# This tests if the implementation correctly chooses the default:
self.assertEqual(
submit_script_text.split('\n')[0], expected_first_line)
def test_submit_script_with_num_cores_per_machine_and_mpiproc2(self): # pylint: disable=invalid-name
"""
Test to verify if scripts works fine if we pass
num_cores_per_machine and num_cores_per_mpiproc wrong values.
It should fail in check:
res.num_cores_per_mpiproc * res.num_mpiprocs_per_machine = res.num_cores_per_machine
"""
from aiida.schedulers.datastructures import JobTemplate
scheduler = SlurmScheduler()
job_tmpl = JobTemplate()
with pytest.raises(ValueError, match='`num_cores_per_machine` must be equal to'):
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=23
)