velph.toml-[scheduler] section

Job scripts _job.sh for calculation steps are generated following the settings of the [scheduler] section. Calculation-step specific settings may be written in [vasp.CALC_TYPE.scheduler].

The string lines defined by the scheduler_template key are used as the template of the job submission script _job.sh. String values of keys in this section are inserted through the keyword argument style of Python format string syntax. For example, by velph-relax-generate

[scheduler]
scheduler_template = '''#!/bin/bash
# key-{key}
# jobname: {job_name}
{myargument}
'''
key = "value"
job_name = "mycalc"
myargument = "sleep 10"

results in

#!/bin/bash
# key-value
# jobname: mycalc-iter1
sleep 10

as _job.sh. The job_name key is a special one. For supercell calculations, the value is replaced by {job_name}-000, {job_name}-001, …, and for velph-relax calculatios {job_name}-iter1, {job_name}-iter2, …

If [vasp.CALC_TYPE.scheduler] is specified, [scheduler] settings are overwritten by the settings for [vasp.CALC_TYPE].

An example is shown below.

[scheduler]
scheduler_template = '''#!/bin/bash
#$ -cwd
#$ -S /bin/bash
#$ -m n
#$ -N {job_name}
#$ -V
#$ -o _scheduler-stdout.txt
#$ -e _scheduler-stderr.txt
#$ -pe {pe}

source /opt/intel/oneapi/setvars.sh
'''
job_name = "PbTe"
pe = "vienna 24"

...
[vasp.phelel.scheduler]
scheduler_template = '''#!/bin/bash
#QSUB2 core 192
#QSUB2 mpi 192
#QSUB2 smp 1
#QSUB2 wtime 48:00:00
#PBS -N {job_name}
cd $PBS_O_WORKDIR

. /etc/profile.d/modules.sh
module load inteloneapi22u3

mpirun /usr/local/cluster-1/bin/vasp_std | tee vasp_output
'''
job_name = "PbTe"

...
[vasp.phono3py.scheduler]
pe = "paris 24"