update CHANGELOG.md

CHANGELOG.md

@@ -4,7 +4,7 @@ This minor release mainly includes documentation changes, but also a small break
 Work chains that wrap the `PwBaseWorkChain` for an `nscf` or `bands` calculation and add the `parent_folder` during runtime would have to adapt the `validator` for the `pw` name space as follows to avoid warnings:
 
 ```python
-spec.inputs['nscf']['pw'].validator = PwCalculation.validate_inputs_base
+    spec.inputs['nscf']['pw'].validator = PwCalculation.validate_inputs_base
 ```
 
 Now, the validator that checks for the presence of the `parent_folder` in the inputs is adapted so it checks if the  `parent_folder` port is in the name space.
@@ -23,7 +23,37 @@ So work chains that wrap the `PwBaseWorkChain` to run an `nscf` or `bands` calcu
     )
 ```
 
-The release also makes an import change in the dependencies related to a bug introduced in `pydantic`, see:
+A new calculation function `create_magnetic_configuration` is added, which can be used to create a new `StructureData` with the required kinds for a specific magnetic configuration.
+For example, for an HCP structure with two Co sites:
+
+```python
+In [1]: from aiida import orm
+
+In [2]: from ase.build import bulk
+   ...: structure = orm.StructureData(ase=bulk('Co', 'hcp', 2.5, 4.06))
+```
+
+The `create_magnetic_configuration` can be used to quickly create a new `StructureData` with two different kinds:
+
+```python
+In [3]: from aiida_quantumespresso.calculations.functions.create_magnetic_configuration import create_magnetic_configuration
+   ...:
+   ...: results = create_magnetic_configuration(structure, [-2, 2])
+
+In [4]: results['structure'].sites
+Out[4]:
+[<Site: kind name 'Co0' @ -2.7755575615629e-17,1.4433756729741,2.03>,
+ <Site: kind name 'Co1' @ 0.0,0.0,0.0>]
+
+In [5]: results['magnetic_moments'].get_dict()
+Out[5]: {'Co0': 2, 'Co1': -2}
+```
+
+For more information, see the tutorial on how to work with magnetic systems:
+
+https://aiida-quantumespresso.readthedocs.io/en/latest/tutorials/magnetism.html
+
+The release also makes an important change in the dependencies related to a bug introduced in `pydantic`, see:
 
 https://github.com/pydantic/pydantic/issues/5821
 
@@ -33,6 +63,18 @@ Hence the version of `pydantic` is adapted to `1.10.8`, where this bug is fixed.
 
 * `PwCalculation`: refactor `parent_folder` validation [[a389629](https://github.com/aiidateam/aiida-quantumespresso/commit/a389629387b74805ffe2f4d6515ac05b8f62b4d5)]
 
+### ✨ New features
+
+* Add the `create_magnetic_configuration` function [[d9b18a7](https://github.com/aiidateam/aiida-quantumespresso/commit/d9b18a7c20ce023018755c202f8d06cbf8bd27c5)]
+
+### 👌 Improvements
+
+* `PpParser`: Include exception in `ERROR_OUTPUT_DATAFILE_PARSE` message [[72f114e](https://github.com/aiidateam/aiida-quantumespresso/commit/72f114e4b05b45297abf0954b6334f5a461ed17e)]
+
+### 🐛 Bug Fixes
+
+* `PwParser`: Fix case when `settings` are not provided [[5d4a7d9](https://github.com/aiidateam/aiida-quantumespresso/commit/5d4a7d9405b757e2ecf65a72c1ee92aa2fb36a39)]
+
 ### 📚 Documentation
 
 * Small improvements to "Installation" page [[90ad1d6](https://github.com/aiidateam/aiida-quantumespresso/commit/90ad1d6026d3c4b557970d6cc7626e85195ca4dc)]
@@ -47,6 +89,7 @@ Hence the version of `pydantic` is adapted to `1.10.8`, where this bug is fixed.
 * Catch warning in `restart_mode` test for `PwBaseWorkChain` [[45e1907](https://github.com/aiidateam/aiida-quantumespresso/commit/45e19072f28d30fb4d6df1bbc489f38ce94cd1be)]
 * Update `tox` configuration [[0702152](https://github.com/aiidateam/aiida-quantumespresso/commit/0702152c1dc18fd8d04cbf44f99a15761be955fe)]
 * Add script to update `CHANGELOG.md` [[b21076c](https://github.com/aiidateam/aiida-quantumespresso/commit/b21076cdd1773fe3b7de18bc83e89ec7b367d837)]
+* Remove Python 3.8 from the nightly workflow matrix [[0859d0a](https://github.com/aiidateam/aiida-quantumespresso/commit/0859d0a05c495c8a92208d118da6066f385600a7)]
 
 ### ⬆️ Update dependencies
 
@@ -55,6 +98,7 @@ Hence the version of `pydantic` is adapted to `1.10.8`, where this bug is fixed.
 ### ♻️ Refactor
 
 * `BasePwCpInputGenerator`: Remove superfluous validation [[0b6476c](https://github.com/aiidateam/aiida-quantumespresso/commit/0b6476c6c8379a0ea6575f4323979d136f7220aa)]
+*  Move basic parsing into `BaseParser` class [[1c223c7](https://github.com/aiidateam/aiida-quantumespresso/commit/1c223c78f0a2eda38089a08d9f21626f49d2fd6b)]
 
 ## v4.3.0