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🔀 MERGE: Release v2.0.0b1 #5426

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merged 12 commits into from Mar 15, 2022
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sphuber commented Mar 10, 2022

@chrisjsewell is this ready for review?

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Categorized Pull Requests

Storage and migrations

key:

other:

API

Engine/Schedulers/Transport

  • 👌 IMPROVE: Allow Enum types to be serialized on ProcessNode.checkpoint by @sphuber in #5218
  • 👌 IMPROVE: Allow numpy arrays to be serialized on ProcessNode.checkpoint by @greschd in #4730
  • 🐛 FIX: Catch AttributeError for unloadable identifier in ProcessNode.is_valid_cache by @sphuber in #5222
  • ✨ NEW: ProcessBuilder._repr_pretty_ ipython representation by @mbercx in #4970
  • 🐛 FIX: Nested namespaces in ProcessBuilderNamespace by @sphuber in #4983
  • 🐛 FIX: Ensure ProcessBuilder instances do not interfere by @sphuber in #4984
  • 🐛 FIX: Raise when Process.exposed_outputs gets non-existing namespace by @sphuber in #5265
  • 👌 IMPROVE: Add Calcjob.spec.metadata.options.rerunnable by @greschd in #4707
  • 👌 IMPROVE: Allow directories in CalcJob.local_copy_list by @sphuber in CalcJob: allow directories in local_copy_list #5115
  • 🐛 FIX: Handle CalcInfo.codes_run_mode when CalcInfo.codes_info contains multiple codes by @unkcpz in #4990
  • 🐛 FIX: Check for recycled circus PID by @dev-zero in #5086
  • ✨ NEW: CalcJob.get_importer() to import existing calculations, run outside of AiiDA by @sphuber in #5086
  • 👌 IMPROVE: Handle namespaced outputs in BaseRestartWorkChain by @unkcpz in #4961
  • ✨ NEW: Add support for . namespacing in the keys for WorkChain.to_context by @dev-zero in #4871
  • 👌 IMPROVE: Add metadata.options.environment_variables_double_quotes option to escape environment variables by @unkcpz in #5349

scheduler/transport:

  • 👌 IMPROVE: Specify abstract methods on Transport by @chrisjsewell in #5242
  • ✨ NEW: Add support for SSH proxy_jump by @dev-zero in #4951
  • 🐛 FIX: Daemon hang when passing None as job_id by @ramirezfranciscof in #4967
  • 🐛 FIX: Avoid deadlocks when retrieving stdout/stderr via SSH by @giovannipizzi in #3787
  • 🐛 FIX: Use sanitised variable name in SGE scheduler job title by @mjclarke94 in #4994
  • 🐛 FIX: listdir method with pattern for SSH by @giovannipizzi in #5252
  • 👌 IMPROVE: DirectScheduler: use num_cores_per_mpiproc if defined in resources by @sphuber in #5126
  • 👌 IMPROVE: DirectScheduler: remove the -e option for bash invocation by @sphuber in #5264
  • 👌 IMPROVE: Add abstract generation of submit script env variables to Scheduler by @sphuber in #5283

Entry points

CLI

REST API

Developers

typing:

other dependency:

📚 DOCS

Superfluous

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@chrisjsewell chrisjsewell marked this pull request as ready for review March 13, 2022 00:51
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Thanks @chrisjsewell , really useful changelog. There are just a few small comments and suggestions. What was the plan for the version bump. So far, we have always been combining the version bump with the addition of the changelog as the release commit. I think it makes sense to keep that. Do you want to rebase this to have one commit with all the last documentation and source code changes, and then a final commit with the changelog itself and the version bump?

Comment on lines +251 to +263
# imports required for docs/source/reference/api/public.rst
from aiida import ( # pylint: disable=unused-import
cmdline,
common,
engine,
manage,
orm,
parsers,
plugins,
schedulers,
tools,
transports,
)
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Why do they have to be imported in this particular file?

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This is required in docs/source/reference/api/public.rst, by the autoattribute directive.
What it actually does, is calls, e.g. getattr(aiida, 'tools'), which gives an AttributeError, if you haven't actually already loaded the module.

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:::{important}
The migration of large storage repositories is a potentially time-consuming process.
It may take several hours to complete, depending on the size of the repository.
It is also advisable to make a full manual backup of any AiiDA setup with important data: see [the installation management section](docs/source/howto/installation.rst) for more information.
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Why not refer directly to the backup section?

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So the idea here, is that the Markdown links will work, when you are viewing the "raw" changelog file.

i.e. if you go to https://github.com/chrisjsewell/aiida_core/blob/v2-changelog/CHANGELOG.md

image

You can click on the link, and it will actually take you to that documentation source page.

That would not work, if you simply use e.g. {ref}`the installation management section <how-to:installation:backup>`

In MyST you can actually link to heading anchors: https://myst-parser.readthedocs.io/en/latest/syntax/optional.html#auto-generated-header-anchors,
BUT that only works if the "target" page is also Markdown,
e.g. [the installation management section](docs/source/howto/installation.md#backing-up-your-installation)

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#### Dict usage

The {class}`~aiida.orm.Dict` class has been updated to support more native `dict` behaviour:
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Unless you have added this elsewhere, would be good to add that the explicit dict keyword in the constructor is no longer required.

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added below

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@chrisjsewell
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What was the plan for the version bump. So far, we have always been combining the version bump with the addition of the changelog as the release commit. I think it makes sense to keep that. Do you want to rebase this to have one commit with all the last documentation and source code changes, and then a final commit with the changelog itself and the version bump?

yep sounds good

@chrisjsewell chrisjsewell changed the title 📚 DOCS: Add v2.0.0b1 changelog 🔀 MERGE: Release v2.0.0b1 Mar 14, 2022
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sphuber commented Mar 14, 2022

Cheers, for me this would be good to go, I just think we should merge the PRs I opened this weekend that fix bugs in the CLI that were introduced in develop. They should be quick to review and merge:

#5430
#5432
#5434

The other PRs are features or non-critical fixes so they can be done after the release.

@chrisjsewell chrisjsewell force-pushed the v2-changelog branch 2 times, most recently from 82e153b to c1854e5 Compare March 15, 2022 18:15
@chrisjsewell chrisjsewell merged commit 2ac0673 into aiidateam:develop Mar 15, 2022
@chrisjsewell chrisjsewell deleted the v2-changelog branch March 15, 2022 18:43
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