def setup_code(non_interactive, **kwargs):
"""Setup a new code."""
from aiida.common.exceptions import ValidationError
from aiida.orm.utils.builders.code import CodeBuilder
if not non_interactive:
try:
pre, post = ensure_scripts(kwargs.pop('prepend_text', ''),
kwargs.pop('append_text', ''), kwargs)
except InputValidationError as exception:
raise click.BadParameter(
'invalid prepend and or append text: {}'.format(exception))
kwargs['prepend_text'] = pre
kwargs['append_text'] = post
if kwargs.pop('on_computer'):
kwargs['code_type'] = CodeBuilder.CodeType.ON_COMPUTER
else:
kwargs['code_type'] = CodeBuilder.CodeType.STORE_AND_UPLOAD
code_builder = CodeBuilder(**kwargs)
code = code_builder.new()
try:
code.store()
code.reveal()
except ValidationError as exception:
echo.echo_critical('Unable to store the Code: {}'.format(exception))
echo.echo_success('Code<{}> {} created'.format(code.pk, code.full_label))
def get_crystal_props_code(computer,
exec_path=DEFAULT_PPROPERTIES_PATH,
modules=('intel-suite/2016.3', 'mpi/intel-5.1')):
"""create a Code node for the CRYSTAL17 Properties code
Parameters
----------
computer : aiida.orm.Computer
exec_path : str
absolute path on the computer, to the properties executable
modules : list[str]
modules to load before execution
Returns
-------
aiida.orm.Code
"""
try:
code_props17 = Code.objects.get(label=_PROPS_CODE_LABEL)
except NotExistent:
code_builder = CodeBuilder(
**{
'label':
_PROPS_CODE_LABEL,
'description':
'The CRYSTAL17 PProperties code on CX1',
'code_type':
CodeBuilder.CodeType.ON_COMPUTER,
'computer':
computer,
'prepend_text':
'module load ' + ' '.join(modules),
'append_text':
'',
'input_plugin':
get_entry_point('aiida.calculations', 'crystal17.doss'),
'remote_abs_path':
exec_path
})
code_props17 = code_builder.new()
code_props17.store()
return code_props17
def on_setup_code(self, _=None, on_success=None):
"""Setup an AiiDA code."""
with self.setup_code_out:
clear_output()
if not self.computer.value:
print("Please select an existing computer.")
return
items_to_configure = [
"label",
"computer",
"description",
"input_plugin",
"remote_abs_path",
"prepend_text",
"append_text",
]
kwargs = {
key: getattr(self, key).value
for key in items_to_configure
}
kwargs["code_type"] = CodeBuilder.CodeType.ON_COMPUTER
# Checking if the code with this name already exists
qb = orm.QueryBuilder()
qb.append(orm.Computer,
filters={"uuid": kwargs["computer"].uuid},
tag="computer")
qb.append(orm.Code,
with_computer="computer",
filters={"label": kwargs["label"]})
if qb.count() > 0:
print(
f"Code {kwargs['label']}@{kwargs['computer'].label} already exists."
)
return
try:
code = CodeBuilder(**kwargs).new()
except (common.exceptions.InputValidationError,
KeyError) as exception:
print(f"Invalid inputs: {exception}")
return
try:
code.store()
code.reveal()
except common.exceptions.ValidationError as exception:
print(f"Unable to store the Code: {exception}")
return
if on_success:
on_success()
print(f"Code<{code.pk}> {code.full_label} created")
def setup_code(non_interactive, **kwargs):
"""Setup a new code."""
from aiida.common.exceptions import ValidationError
from aiida.orm.utils.builders.code import CodeBuilder
if kwargs.pop('on_computer'):
kwargs['code_type'] = CodeBuilder.CodeType.ON_COMPUTER
else:
kwargs['code_type'] = CodeBuilder.CodeType.STORE_AND_UPLOAD
code_builder = CodeBuilder(**kwargs)
try:
code = code_builder.new()
except InputValidationError as exception:
echo.echo_critical('invalid inputs: {}'.format(exception))
try:
code.store()
code.reveal()
except ValidationError as exception:
echo.echo_critical('Unable to store the Code: {}'.format(exception))
echo.echo_success('Code<{}> {} created'.format(code.pk, code.full_label))
def set_code_builder(ctx, param, value):
"""Set the code spec for defaults of following options."""
from aiida.orm.utils.builders.code import CodeBuilder
ctx.code_builder = CodeBuilder.from_code(value)
return value