def dev__section_header_to_str__no_args():
slurm_configuration_list = [['job_name', 'job_name'], ['qos', 'phillpot'],
['mail_type', 'END'],
['mail', '*****@*****.**'], ['ntasks', 32],
['output', 'job.out'], ['error', 'job.err'],
['time', '1:00:00'], ['memory', '4gb']]
slurm_configuration_dict = OrderedDict([(k[0], k[1])
for k in slurm_configuration_list])
slurm_header_str = "\n".join([
"#!/bin/bash", "#SBATCH --job-name=job_name", "#SBATCH --qos=phillpot",
"#SBATCH --mail-type=END", "#SBATCH [email protected]",
"#SBATCH --ntasks=32", "#SBATCH --distribution=cyclic:cyclic",
"#SBATCH --mem=4gb", "#SBATCH --time=1:00:00",
"#SBATCH --output=job.out", "#SBATCH --error=job.err"
]) + "\n"
slurm_script = SlurmSubmissionScript()
assert isinstance(slurm_script, SlurmSubmissionScript)
assert isinstance(slurm_script.configuration, OrderedDict)
slurm_script.configuration = slurm_configuration_dict
assert isinstance(slurm_script.configuration, OrderedDict)
slurm_header_section = slurm_script.section_header_section_to_str()
print(slurm_header_section)
print(slurm_header_str)
assert slurm_header_section == slurm_header_str
def test__section_load_modules_to_str__no_args():
slurm_script = SlurmSubmissionScript()
assert isinstance(slurm_script, SlurmSubmissionScript)
assert isinstance(slurm_script.configuration, OrderedDict)
slurm_script.configuration['modules'] = slurm_vasp_modules
str_load_modules = slurm_script.section_load_modules_to_str()
assert str_load_modules == slurm_load_module_str
def dev__section_load_modules_to_str__module_arg():
slurm_script = SlurmSubmissionScript()
assert isinstance(slurm_script, SlurmSubmissionScript)
assert isinstance(slurm_script.configuration, OrderedDict)
str_load_modules = slurm_script.section_load_modules_to_str(
modules=slurm_vasp_modules)
assert slurm_script.configuration['modules'] == slurm_vasp_modules
assert str_load_modules == slurm_load_module_str
print(str_load_modules)
def __init__(self, simulation_path="."):
self.simulation_path = simulation_path
self.poscar = Poscar()
self.incar = Incar()
self.kpoints = Kpoints()
self.potcar = Potcar()
self.submission_script = SlurmSubmissionScript()