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InstalledCode: Allow relative path for filepath_executable #5879

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Feb 2, 2023
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InstalledCode: Allow relative path for filepath_executable #5879

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9 changes: 5 additions & 4 deletions aiida/orm/nodes/data/code/installed.py
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Expand Up @@ -69,9 +69,14 @@ def validate_filepath_executable(self):
is intentionally not called in ``_validate`` as to allow the creation of ``Code`` instances whose computers can
not yet be connected to and as to not require the overhead of opening transports in storing a new code.

.. note:: If the ``filepath_executable`` is not an absolute path, the check is skipped.

:raises `~aiida.common.exceptions.ValidationError`: if no transport could be opened or if the defined executable
does not exist on the remote computer.
"""
if not self.filepath_executable.is_absolute():
return
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just checking: what effect does this have in verdi computer test (or wherever this validation is used)?

will the check be shown as skipped or as passed?

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@sphuber sphuber Jan 31, 2023 •
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This check is only run by verdi code test. It will show that all tests have passed. But this is also the case for codes that are not InstalledCode even though no test was run.

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Ok

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@sphuber I would note that ideally what you want to do, if the path is not absolute, is load the same environment that you would have, then check that the executable is on the $PATH.
Perhaps there could be an option in the code test, to run the prepend text (from both computer and code) then look for the executable
this would be a more "complete" test of whether the code might have issues running


try:
with override_log_level(): # Temporarily suppress noisy logging
with self.computer.get_transport() as transport:
Expand Down Expand Up @@ -146,10 +151,6 @@ def filepath_executable(self, value: str) -> None:
:param value: The absolute filepath of the executable.
"""
type_check(value, str)

if not pathlib.PurePosixPath(value).is_absolute():
raise ValueError('the `filepath_executable` should be absolute.')

self.base.attributes.set(self._KEY_ATTRIBUTE_FILEPATH_EXECUTABLE, value)

@staticmethod
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5 changes: 4 additions & 1 deletion docs/source/topics/data_types.rst
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Expand Up @@ -456,7 +456,7 @@ InstalledCode

The :class:`~aiida.orm.nodes.data.code.installed.InstalledCode` class is an implementation of the :class:`~aiida.orm.nodes.data.code.abstract.AbstractCode` class that represents an executable code on a remote computer.
This plugin should be used if an executable is pre-installed on a computer.
The ``InstalledCode`` represents the code by storing the absolute filepath of the relevant executable and the computer on which it is installed.
The ``InstalledCode`` represents the code by storing the filepath of the relevant executable and the computer on which it is installed.
The computer is represented by an instance of :class:`~aiida.orm.computers.Computer`.
Each time a :class:`~aiida.engine.CalcJob` is run using an ``InstalledCode``, it will run its executable on the associated computer.
Example of creating an ``InstalledCode``:
Expand All @@ -470,6 +470,9 @@ Example of creating an ``InstalledCode``:
filepath_executable='/usr/bin/bash'
)

.. versionchanged:: 2.3
The ``filepath_executable`` is no longer required to be an absolute path but can be just the executable name.


.. _topics:data_types:core:code:portable:

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6 changes: 6 additions & 0 deletions tests/orm/data/code/test_installed.py
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Expand Up @@ -69,6 +69,12 @@ def test_filepath_executable(aiida_localhost):
code = InstalledCode(computer=aiida_localhost, filepath_executable=filepath_executable)
assert code.filepath_executable == pathlib.PurePath(filepath_executable)

# Relative path
filepath_executable = 'bash'
code = InstalledCode(computer=aiida_localhost, filepath_executable=filepath_executable)
assert code.filepath_executable == pathlib.PurePath(filepath_executable)

# Change through the property
filepath_executable = '/usr/bin/cat'
code.filepath_executable = filepath_executable
assert code.filepath_executable == pathlib.PurePath(filepath_executable)
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