Update aiida-core requirement from ~=2.2.1 to ~=2.2.2

[dependabot]

Updates the requirements on aiida-core to permit the latest version.

Release notes

Sourced from aiida-core's releases.

AiiDA v2.2.2

See CHANGELOG.md

Changelog

Sourced from aiida-core's changelog.

v2.2.2 - 2023-02-10

Fixes

• Critical bug fix: Fix bug causing CalcJobs to except after restarting daemon #5886](aiidateam/aiida-core#5886)

v2.2.1 - 2022-12-22

Fixes

• Critical bug fix: Revert the changes of PR #5804 released with v2.2.0, which addressed a bug when mutating nodes during QueryBuilder.iterall. Unfortunately, the change caused changes performed by verdi commands (as well as changes made in verdi shell) to not be persisted to the database. [#5851](aiidateam/aiida-core#5851)

v2.2.0 - 2022-12-13

This feature release comes with a significant feature and a number of improvements and fixes.

Live calculation job monitoring

In certain use cases, it is useful to have a calculation job stopped prematurely, before it finished or the requested wallclock time runs out. Examples are calculations that seem to be going nowhere and so continuing would only waste computational resources. Up till now, a calculation job could only be "manually" stopped, through verdi process kill. In this release, functionality is added that allows calculation jobs to be monitored automatically by the daemon and have them stopped when certain conditions are met.

Monitors can be attached to a calculation job through the monitors input namespace:

builder = load_code().get_builder()
builder.monitors = {
    'monitor_a': Dict({'entry_point': 'some.monitor'}),
    'monitor_b': Dict({'entry_point': 'some.other.monitor'}),
}

Monitors are referenced by their entry points with which they are registered in the aiida.calculations.monitors entry point group. A monitor is essentially a function that implements the following interface:

from aiida.orm import CalcJobNode
from aiida.transports import Transport
def monitor(node: CalcJobNode, transport: Transport) -> str | CalcJobMonitorResult | None:
"""Retrieve and inspect files in working directory of job to determine whether the job should be killed.
:param node: The node representing the calculation job.
:param transport: The transport that can be used to retrieve files from remote working directory.
:returns: A string if the job should be killed, `None` otherwise.
"""

The transport allows to fetch files from the working directory of the calculation. If the job should be killed, the monitor simply returns a string with the message why and the daemon will send the message to kill the job.

For more information and a complete description of the interface, please refer to the documentation. This functionality was accepted based on AEP 008 which provides more detail on the design choices behind this implementation.

... (truncated)

Commits

• 71edcac Release v2.2.2
• 46ff10a CalcJob: Fix bug causing exception after restarting daemon (#5886)
• 209143b Dependencies: Update pre-commit requirement isort==5.12.0 (#5877)
• See full diff in compare view

Dependabot will resolve any conflicts with this PR as long as you don't alter it yourself. You can also trigger a rebase manually by commenting @dependabot rebase.

---

Dependabot commands and options

You can trigger Dependabot actions by commenting on this PR:

• @dependabot rebase will rebase this PR
• @dependabot recreate will recreate this PR, overwriting any edits that have been made to it
• @dependabot merge will merge this PR after your CI passes on it
• @dependabot squash and merge will squash and merge this PR after your CI passes on it
• @dependabot cancel merge will cancel a previously requested merge and block automerging
• @dependabot reopen will reopen this PR if it is closed
• @dependabot close will close this PR and stop Dependabot recreating it. You can achieve the same result by closing it manually
• @dependabot ignore this major version will close this PR and stop Dependabot creating any more for this major version (unless you reopen the PR or upgrade to it yourself)
• @dependabot ignore this minor version will close this PR and stop Dependabot creating any more for this minor version (unless you reopen the PR or upgrade to it yourself)
• @dependabot ignore this dependency will close this PR and stop Dependabot creating any more for this dependency (unless you reopen the PR or upgrade to it yourself)

[codecov]

Codecov Report

Base: 93.13% // Head: 93.13% // No change to project coverage 👍

Coverage data is based on head (48e8b8b) compared to base (599404e).
Patch has no changes to coverable lines.

Additional details and impacted files

@@                  Coverage Diff                   @@
##           ci/dependabot-updates     #427   +/-   ##
======================================================
  Coverage                  93.13%   93.13%           
======================================================
  Files                         33       33           
  Lines                       1370     1370           
======================================================
  Hits                        1276     1276           
  Misses                        94       94           

Flag	Coverage Δ
aiida	89.56% <ø> (ø)
mongo	79.85% <ø> (ø)

Flags with carried forward coverage won't be shown. Click here to find out more.

Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here.

☔ View full report at Codecov.
📢 Do you have feedback about the report comment? Let us know in this issue.

[CasperWA]

@dependabot recreate