CalcJob: Fully abstract interaction with AbstractCode in presubmit (

#5666)

The `CalcJob.presubmit` has been refactored recently after the renaming
and refactoring of the `Code` class into the `AbstractCode` abstract
base class, and the concrete implementations `InstalledCode` and
`PortableCode`. The goal was to have `CalcJob.presubmit` only interact
with the official interface of `AbstractCode`. This would allow other
implementations to be made that continue to work.

There was one place remaining in `CalcJob.presubmit` that still had code
specific to the type of `AbstractCode` being used in the calculation.
For the `PortableCode` it was verifying that the files created by the
`CalcJob` plugin didn't create a file in the sandbox folder that over-
lapped with the relative filepath of the executable.

This check is now moved to the `validate_working_directory` method on
the `AbstractCode` class,  which is called by `CalcJob.presubmit` making
it fully independent of the code subclass being used.

Co-authored-by: Sebastiaan Huber <mail@sphuber.net>

aiida/engine/processes/calcjobs/calcjob.py

@@ -634,10 +634,7 @@ def presubmit(self, folder: Folder) -> CalcInfo:
                     )
                 )
 
-            if isinstance(code, PortableCode) and str(code.filepath_executable) in folder.get_content_list():
-                raise PluginInternalError(
-                    f'The plugin created a file {code.filepath_executable} that is also the executable name!'
-                )
+            code.validate_working_directory(folder)
 
         calc_info = self.prepare_for_submission(folder)
         calc_info.uuid = str(self.node.uuid)

aiida/orm/nodes/data/code/abstract.py

@@ -17,6 +17,7 @@
 
 from aiida.cmdline.params.options.interactive import TemplateInteractiveOption
 from aiida.common import exceptions
+from aiida.common.folders import Folder
 from aiida.common.lang import type_check
 from aiida.orm import Computer
 from aiida.plugins import CalculationFactory
@@ -76,6 +77,19 @@ def get_executable(self) -> str:
         :return: The executable to be called in the submission script.
         """
 
+    def validate_working_directory(self, folder: Folder):
+        """Validate content of the working directory created by the :class:`~aiida.engine.CalcJob` plugin.
+
+        This method will be called by :meth:`~aiida.engine.processes.calcjobs.calcjob.CalcJob.presubmit` when a new
+        calculation job is launched, passing the :class:`~aiida.common.folders.Folder` that was used by the plugin used
+        for the calculation to create the input files for the working directory. This method can be overridden by
+        implementations of the ``AbstractCode`` class that need to validate the contents of that folder.
+
+        :param folder: A sandbox folder that the ``CalcJob`` plugin wrote input files to that will be copied to the
+            working directory for the corresponding calculation job instance.
+        :raises PluginInternalError: If the content of the sandbox folder is not valid.
+        """
+
     @property
     @abc.abstractmethod
     def full_label(self) -> str:

aiida/orm/nodes/data/code/portable.py

@@ -22,6 +22,7 @@
 import click
 
 from aiida.common import exceptions
+from aiida.common.folders import Folder
 from aiida.common.lang import type_check
 from aiida.orm import Computer
 
@@ -92,6 +93,24 @@ def get_executable(self) -> str:
         """
         return self.filepath_executable
 
+    def validate_working_directory(self, folder: Folder):
+        """Validate content of the working directory created by the :class:`~aiida.engine.CalcJob` plugin.
+
+        This method will be called by :meth:`~aiida.engine.processes.calcjobs.calcjob.CalcJob.presubmit` when a new
+        calculation job is launched, passing the :class:`~aiida.common.folders.Folder` that was used by the plugin used
+        for the calculation to create the input files for the working directory. This method can be overridden by
+        implementations of the ``AbstractCode`` class that need to validate the contents of that folder.
+
+        :param folder: A sandbox folder that the ``CalcJob`` plugin wrote input files to that will be copied to the
+            working directory for the corresponding calculation job instance.
+        :raises PluginInternalError: The ``CalcJob`` plugin created a file that has the same relative filepath as the
+            executable for this portable code.
+        """
+        if str(self.filepath_executable) in folder.get_content_list():
+            raise exceptions.PluginInternalError(
+                f'The plugin created a file {self.filepath_executable} that is also the executable name!'
+            )
+
     @property
     def full_label(self) -> str:
         """Return the full label of this code.