From 844efbb980c9938702e6d3d8cb63a96a7c366dc1 Mon Sep 17 00:00:00 2001
From: t-reents <timo.reents1@gmail.com>
Date: Mon, 19 Feb 2024 10:59:06 +0100
Subject: [PATCH] First steps to make protocols scheduler agnostic.

The current protocols implicitly rely on the `Slurm` scheduler by specifying the number of machines
in `metadata.options.resources`. This can cause problems when using different schedulers
in combination with `get_builder_from_protocol`. Here, we add this information to the documentation
and add a warning that the options need to be explicitly specified in future versions.
---
 src/aiida_quantumespresso/workflows/pw/bands.py |  2 ++
 src/aiida_quantumespresso/workflows/pw/base.py  | 11 ++++++++++-
 src/aiida_quantumespresso/workflows/pw/relax.py |  2 ++
 3 files changed, 14 insertions(+), 1 deletion(-)

diff --git a/src/aiida_quantumespresso/workflows/pw/bands.py b/src/aiida_quantumespresso/workflows/pw/bands.py
index e6c5f77cc..a90607cd4 100644
--- a/src/aiida_quantumespresso/workflows/pw/bands.py
+++ b/src/aiida_quantumespresso/workflows/pw/bands.py
@@ -122,6 +122,8 @@ def get_protocol_filepath(cls):
     @classmethod
     def get_builder_from_protocol(cls, code, structure, protocol=None, overrides=None, options=None, **kwargs):
         """Return a builder prepopulated with inputs selected according to the chosen protocol.
+        The current protocols rely on the `Slurm` scheduler. To use them nonetheless with a different scheduler, the
+        protocols might need to be adjusted and explicit resources need to be provided in `options`.
 
         :param code: the ``Code`` instance configured for the ``quantumespresso.pw`` plugin.
         :param structure: the ``StructureData`` instance to use.
diff --git a/src/aiida_quantumespresso/workflows/pw/base.py b/src/aiida_quantumespresso/workflows/pw/base.py
index 4a3ab0381..7b36b3d70 100644
--- a/src/aiida_quantumespresso/workflows/pw/base.py
+++ b/src/aiida_quantumespresso/workflows/pw/base.py
@@ -9,6 +9,7 @@
 from aiida_quantumespresso.calculations.functions.create_kpoints_from_distance import create_kpoints_from_distance
 from aiida_quantumespresso.common.types import ElectronicType, RestartType, SpinType
 from aiida_quantumespresso.utils.defaults.calculation import pw as qe_defaults
+import warnings
 
 from ..protocols.utils import ProtocolMixin
 
@@ -116,6 +117,8 @@ def get_builder_from_protocol(
         **_
     ):
         """Return a builder prepopulated with inputs selected according to the chosen protocol.
+        The current protocols rely on the `Slurm` scheduler. To use them nonetheless with a different scheduler, the
+        protocols might need to be adjusted and explicit resources need to be provided in `options`.
 
         :param code: the ``Code`` instance configured for the ``quantumespresso.pw`` plugin.
         :param structure: the ``StructureData`` instance to use.
@@ -208,9 +211,15 @@ def get_builder_from_protocol(
 
         metadata = inputs['pw']['metadata']
 
+        if not options or options.get('resources', None) is None:
+            warnings.warn(
+                'No explicit resources were provided for `metadata.options.resources`. This approach is '
+                'deprecated and will cause an error in future versions.', UserWarning
+            )
+        
         if options:
             metadata['options'] = recursive_merge(inputs['pw']['metadata']['options'], options)
-
+        
         # pylint: disable=no-member
         builder = cls.get_builder()
         builder.pw['code'] = code
diff --git a/src/aiida_quantumespresso/workflows/pw/relax.py b/src/aiida_quantumespresso/workflows/pw/relax.py
index 2888a3e36..e8071ee39 100644
--- a/src/aiida_quantumespresso/workflows/pw/relax.py
+++ b/src/aiida_quantumespresso/workflows/pw/relax.py
@@ -89,6 +89,8 @@ def get_builder_from_protocol(
         **kwargs
     ):
         """Return a builder prepopulated with inputs selected according to the chosen protocol.
+        The current protocols rely on the `Slurm` scheduler. To use them nonetheless with a different scheduler, the
+        protocols might need to be adjusted and explicit resources need to be provided in `options`.
 
         :param code: the ``Code`` instance configured for the ``quantumespresso.pw`` plugin.
         :param structure: the ``StructureData`` instance to use.