How to execute the Python script via the submission file

[GeigerJ2]

The call to the Python script in the submission file (at least when I run on my localhost) is constructed as:

'python3' < 'script.py' > 'aiida.out'

While that's the common way to pass the input to QE, or other binaries or shell scripts, it's a bit weird for Python, and I would have rather expected something like:

'python3' 'script.py' > 'aiida.out'

So far, this hasn't really caused any issues, and the code that writes the submission script in that way is not here, but in aiida-core, so this issue just serves as a reminder for the future.

[t-reents]

Hi @GeigerJ2
I also stumbled about that one and it actually caused problems in #49. As you can see in that PR, one just has to adapt how the input file is specified, either as a cmdline argument or via stdin. In principle, we could just always use the version that is currently used when withmpi = True.

aiida-pythonjob/src/aiida_pythonjob/calculations/pythonjob.py

Lines 293 to 296 in 7433dcd

	if self.options.get("withmpi", False):
	codeinfo.cmdline_params = [self.options.input_filename]
	else:
	codeinfo.stdin_name = self.options.input_filename

The relevant logic in aiida-core can be found here:

https://github.com/aiidateam/aiida-core/blob/7255f01c7e4e12d65d2a7ffa356552b737c58cb3/src/aiida/schedulers/scheduler.py#L296