First steps to make protocols scheduler agnostic

docs/source/howto/workflows/index.md

@@ -2,6 +2,26 @@
 
 # Workflows
 
+## Default parameters
+
+The AiiDA Quantum ESPRESSO plugin comes with a set of tested protocols. These protocols define default input parameters for different levels of precision. This concept enables the initialization of a pre-populated `builder` for most of the different `WorkChain`s, which can be obtained by calling the `get_builder_from_protocol` method.
+
+The following example shows the working principle for the `PwBaseWorkChain`:
+
+```
+# code and structure are the mandatory input arguments
+
+builder = PwBaseWorkChain.get_builder_from_protocol(
+    code=pw_code, # load your pw-code
+    structure=structure, # provide your input structure here
+)
+
+```
+We refer to the documentation of the {{ get_builder_from_protocol }} method for further details about additional default input arguments.
+
+
+
+
 ```{toctree}
 :maxdepth: 1
 

src/aiida_quantumespresso/workflows/pdos.py

@@ -320,6 +320,9 @@ 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 pw_code: the ``Code`` instance configured for the ``quantumespresso.pw`` plugin.
         :param dos_code: the ``Code`` instance configured for the ``quantumespresso.dos`` plugin.
         :param projwfc_code: the ``Code`` instance configured for the ``quantumespresso.projwfc`` plugin.

src/aiida_quantumespresso/workflows/ph/base.py

@@ -1,6 +1,7 @@
 # -*- coding: utf-8 -*-
 """Workchain to run a Quantum ESPRESSO ph.x calculation with automated error handling and restarts."""
 from typing import Mapping
+import warnings
 
 from aiida import orm
 from aiida.common import AttributeDict
@@ -97,6 +98,9 @@ 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.ph`` plugin.
         :param protocol: protocol to use, if not specified, the default will be used.
         :param overrides: optional dictionary of inputs to override the defaults of the protocol.
@@ -123,6 +127,12 @@ def get_builder_from_protocol(
 
         metadata = inputs['ph']['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['ph']['metadata']['options'], options)
 

src/aiida_quantumespresso/workflows/pw/bands.py

@@ -123,6 +123,9 @@ def get_protocol_filepath(cls):
     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.
         :param protocol: protocol to use, if not specified, the default will be used.

src/aiida_quantumespresso/workflows/pw/base.py

@@ -1,5 +1,7 @@
 # -*- coding: utf-8 -*-
 """Workchain to run a Quantum ESPRESSO pw.x calculation with automated error handling and restarts."""
+import warnings
+
 from aiida import orm
 from aiida.common import AttributeDict, exceptions
 from aiida.common.lang import type_check
@@ -117,6 +119,9 @@ 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.
         :param protocol: protocol to use, if not specified, the default will be used.
@@ -208,6 +213,12 @@ 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)
 

src/aiida_quantumespresso/workflows/pw/relax.py

@@ -90,6 +90,9 @@ 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.
         :param protocol: protocol to use, if not specified, the default will be used.

src/aiida_quantumespresso/workflows/xps.py

@@ -381,6 +381,9 @@ def get_builder_from_protocol(
     ): # pylint: disable=too-many-statements
         """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.
         :param pseudos: the core-hole pseudopotential pairs (ground-state and

src/aiida_quantumespresso/workflows/xspectra/base.py

@@ -1,5 +1,7 @@
 # -*- coding: utf-8 -*-
 """Workchain to run a Quantum ESPRESSO xspectra.x calculation with automated error handling and restarts."""
+import warnings
+
 from aiida import orm
 from aiida.common import AttributeDict
 from aiida.common.lang import type_check
@@ -79,6 +81,9 @@ 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.xspectra`` plugin.
         :param core_wfc_data: a ``SinglefileData`` object for the initial-state core
                               wavefunction, normally derived from upf2plotcore.sh, required
@@ -106,6 +111,12 @@ def get_builder_from_protocol(
         metadata = inputs['xspectra']['metadata']
         parameters = inputs['xspectra']['parameters']
 
+        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['xspectra']['metadata']['options'], options)
 

src/aiida_quantumespresso/workflows/xspectra/core.py

@@ -306,6 +306,9 @@ 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 pw_code: the ``Code`` instance configured for the ``quantumespresso.pw``
                         plugin.
         :param xs_code: the ``Code`` instance configured for the

src/aiida_quantumespresso/workflows/xspectra/crystal.py

@@ -268,6 +268,9 @@ def get_builder_from_protocol( # pylint: disable=too-many-statements
     ): # pylint: enable:too-many-statments
         """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 pw_code: the ``Code`` instance configured for the ``quantumespresso.pw``
             plugin.
         :param xs_code: the ``Code`` instance configured for the