def test_write_custodian_spec_yaml_format_with_handler_neb(tmpdir):
import pathlib
from aiida_cusp.utils.custodian import CustodianSettings
outfile = pathlib.Path(tmpdir) / 'custodian_spec_file.yaml'
# setup custom inputs including handler: use default settings for
# vasp, custodian and the chosen handler
vasp_cmd = ['mpirun', '-np', '4', '/path/to/vasp']
stdout = 'stdout.txt'
stderr = 'stderr.txt'
handlers = ['VaspErrorHandler'] # use default settings for handler
settings = {} # use the default vasp / custodian settings
cstdn_settings = CustodianSettings(vasp_cmd, stdout, stderr, is_neb=True,
handlers=handlers, settings=settings)
assert outfile.is_file() is False # check file is not already there
cstdn_settings.write_custodian_spec(outfile)
assert outfile.is_file() is True # check file was written
expected_spec_file_content = "\n".join([
"custodian_params:",
" checkpoint: false",
" gzipped_output: false",
" max_errors: 10",
" max_errors_per_job: null",
" monitor_freq: 30",
" polling_time_step: 10",
" scratch_dir: null",
" skip_over_errors: false",
" terminate_func: null",
" terminate_on_nonzero_returncode: false",
"handlers:",
"- hdlr: custodian.vasp.handlers.VaspErrorHandler",
" params:",
" errors_subset_to_catch: null",
" natoms_large_cell: 100",
" output_filename: aiida.out",
"jobs:",
"- jb: custodian.vasp.jobs.VaspNEBJob",
" params:",
" $vasp_cmd:",
" - mpirun",
" - -np",
" - '4'",
" - /path/to/vasp",
" auto_continue: false",
" auto_gamma: false",
" auto_npar: false",
" backup: true",
" final: true",
" gamma_vasp_cmd: null",
" half_kpts: false",
" output_file: stdout.txt",
" settings_override: null",
" stderr_file: stderr.txt",
" suffix: ''",
]) + "\n"
with open(outfile, 'r') as custodian_spec_file:
custodian_spec_file_content = custodian_spec_file.read()
assert custodian_spec_file_content == expected_spec_file_content
def test_write_custodian_spec_raises_on_wrong_filetype(tmpdir):
import pathlib
from aiida_cusp.utils.custodian import CustodianSettings
from aiida_cusp.utils.exceptions import CustodianSettingsError
outfile = pathlib.Path(tmpdir) / 'custodian_spec_file.not_yaml_suffix'
# setup custom inputs including handler: use default settings for
# vasp, custodian and the chosen handler
vasp_cmd = ['vasp']
stdout = 'stdout.txt'
stderr = 'stderr.txt'
handlers = []
settings = {} # use the default vasp / custodian settings
cstdn_settings = CustodianSettings(vasp_cmd, stdout, stderr, is_neb=False,
handlers=handlers, settings=settings)
with pytest.raises(CustodianSettingsError) as exception:
cstdn_settings.write_custodian_spec(outfile)
assert str(exception.value).startswith('Given path') is True