Aiida-core

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1.5.2

Not secure
Note: release `v1.5.1` was skipped due to a problem with the uploaded files to PyPI.

Bug fixes
- `Dict`: accessing an inexistent key now raises a `KeyError` (instead of `AttributeError`) [[4577]](https://github.com/aiidateam/aiida-core/pull/4577)
- Config: make writing to disk as atomic as possible [[4607]](https://github.com/aiidateam/aiida-core/pull/4607)
- Config: do not overwrite when loaded and not migrated [[4605]](https://github.com/aiidateam/aiida-core/pull/4605)
- SqlAlchemy: fix bug in `Group` extras migration with revision `0edcdd5a30f0` [[4602]](https://github.com/aiidateam/aiida-core/pull/4602)

Developers
- SqlAlchemy: improve the alembic migration code [[4602]](https://github.com/aiidateam/aiida-core/pull/4602)
4607
- CI: manually install `numpy` to prevent incompatible releases [[4615]](https://github.com/aiidateam/aiida-core/pull/4615)

1.5.0

Not secure
In this minor version release, support for Python 3.9 is added [[4301]](https://github.com/aiidateam/aiida-core/pull/4301), while support for Python 3.5 is dropped [[#4386]](https://github.com/aiidateam/aiida-core/pull/4386).
This version is compatible with all current Python versions that are not end-of-life:
* 3.6
* 3.7
* 3.8
* 3.9


Features
- Process functions (`calcfunction` and `workfunction`) can now be submitted to the daemon just like `CalcJob`s and `WorkChain`s [[4539]](https://github.com/aiidateam/aiida-core/pull/4539)
- REST API: list endpoints at base URL [[4412]](https://github.com/aiidateam/aiida-core/pull/4412)
- REST API: new `full_types_count` endpoint that counts the number of nodes for each type of node [[4277]](https://github.com/aiidateam/aiida-core/pull/4277)
- `ProcessBuilder`: allow unsetting of inputs through attribute deletion [[4419]](https://github.com/aiidateam/aiida-core/pull/4419)
- `verdi migrate`: make `--in-place` work across different file systems [[4393]](https://github.com/aiidateam/aiida-core/pull/4393)

Improvements
- Added remaining original documentation that didn't make it into the first step of the recent major overhaul of v1.3.0
- `verdi process show`: order by ctime and print process label [[4407]](https://github.com/aiidateam/aiida-core/pull/4407)
- `LinkManager`: fix inaccuracy in exception message for non-existent link [[4388]](https://github.com/aiidateam/aiida-core/pull/4388)
- Add `reset` method to`ProgressReporterAbstract` [[4522]](https://github.com/aiidateam/aiida-core/pull/4522)
- Improve the deprecation warning for `Node.open` outside context manager [[4434]](https://github.com/aiidateam/aiida-core/pull/4434)

Bug fixes
- `SlurmScheduler`: fix bug in validation of job resources [[4555]](https://github.com/aiidateam/aiida-core/pull/4555)
- Fix `ZeroDivisionError` in worker slots check [[4513]](https://github.com/aiidateam/aiida-core/pull/4513)
- `CalcJob`: only attempt to clean up the retrieve temporary folder after parsing if it is present [[4379]](https://github.com/aiidateam/aiida-core/pull/4379)
- Add missing entry point groups to the mapping [[4395]](https://github.com/aiidateam/aiida-core/pull/4395)
- REST API: the `process_type` can now identify pathological empty-stringed or null entries in the database [[4277]](https://github.com/aiidateam/aiida-core/pull/4277)


Developers
- `verdi group delete`: deprecate and ignore the `--clear` option [[4357]](https://github.com/aiidateam/aiida-core/pull/4357)
- Replace old format string interpolation with f-strings [[4400]](https://github.com/aiidateam/aiida-core/pull/4400)
- CI: move `pylint` configuration to `pyproject.toml` [[4411]](https://github.com/aiidateam/aiida-core/pull/4411)
- CI: use `-e` install for tox + add docker-compose for isolated RabbitMQ [[4375]](https://github.com/aiidateam/aiida-core/pull/4375)
- CI: add coverage patch threshold to prevent false positives [[4413]](https://github.com/aiidateam/aiida-core/pull/4413)
- CI: Allow for mypy type checking of third-party imports [[4553]](https://github.com/aiidateam/aiida-core/pull/4553)

Dependencies
- Update requirement `pytest~=6.0` and use `pyproject.toml` [[4410]](https://github.com/aiidateam/aiida-core/pull/4410)

Archive (import/export) refactor
- The refactoring goal was to pave the way for the implementation of a new archive format in v2.0.0 ([ aiidateamAEP005](https://github.com/aiidateam/AEP/pull/21))
- Three abstract+concrete interface classes are defined; writer, reader, migrator, which are **independent of theinternal structure of the archive**. These classes are used within the export/import code.
- The code in `aiida/tools/importexport` has been largely re-written, in particular adding `aiida/toolsimportexport/archive`, which contains this code for interfacing with an archive, and **does not require connectionto an AiiDA profile**.
- The export logic has been re-written; to minimise required queries (faster), and to allow for "streaming" datainto the writer (minimise RAM requirement with new format). It is intended that a similiar PR will be made for the import code.
- A general progress bar implementation is now available in `aiida/common/progress_reporter.py`. All correspondingCLI commands now also have `--verbosity` option.
- Merged PRs:
- Refactor export archive ([4448](https://github.com/aiidateam/aiida-core/pull/4448) & [#4534](https://github.com/aiidateam/aiida-core/pull/4534))
- Refactor import archive ([4510](https://github.com/aiidateam/aiida-core/pull/4510))
- Refactor migrate archive ([4532](https://github.com/aiidateam/aiida-core/pull/4532))
- Add group extras to archive ([4521](https://github.com/aiidateam/aiida-core/pull/4521))
- Refactor cmdline progress bar ([4504](https://github.com/aiidateam/aiida-core/pull/4504) & [#4522](https://github.com/aiidateam/aiida-core/pull/4522))
- Updated archive version from `0.9` -> `0.10` ([4561](https://github.com/aiidateam/aiida-core/pull/4561)
- Deprecations: `export_zip`, `export_tar`, `export_tree`, `extract_zip`, `extract_tar` and `extract_tree`functions. `silent` key-word in the `export` function
- Removed: `ZipFolder` class

1.4.4

Not secure
This patch is a backport for 2 of the fixes in `v1.5.2`.

Bug fixes
- `Dict`: accessing an inexistent key now raises a `KeyError` (instead of an `AttributeError`) [[4616]](https://github.com/aiidateam/aiida-core/pull/4616)

Developers
- CI: manually install `numpy` to prevent incompatible releases [[4615]](https://github.com/aiidateam/aiida-core/pull/4615)

1.4.3

Not secure
Bug fixes
- RabbitMQ: update `topika` requirement to fix SSL connections and remove validation of `broker_parameters` from profile [[4542]](https://github.com/aiidateam/aiida-core/pull/4542)
- Fix `UnboundLocalError` in `aiida.cmdline.utils.edit_multiline_template`, which affected `verdi code/computer setup` [[4436]](https://github.com/aiidateam/aiida-core/pull/4436)

1.4.2

Not secure
Critical bug fixes
- `CalcJob`: make sure `local_copy_list` files do not end up in the node's repository folder [[4415]](https://github.com/aiidateam/aiida-core/pull/4415)

1.4.1

Not secure
Improvements
- `verdi setup`: forward broker defaults to interactive mode [[4405]](https://github.com/aiidateam/aiida-core/pull/4405)

Bug fixes
- `verdi setup`: improve validation and help string of broker virtual host [[4408]](https://github.com/aiidateam/aiida-core/pull/4408)
- Implement `next` and `iter` for the `Node.open` deprecation wrapper [[4399]](https://github.com/aiidateam/aiida-core/pull/4399)
- Dependencies: increase minimum version requirement `plumpy~=0.15.1` to suppress noisy warning at end of interpreter that ran processes [[4398]](https://github.com/aiidateam/aiida-core/pull/4398)

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