📚 CHANGELOG.md: improve release notes for v4.5.0

The release notes of `v4.5.0` did not add any explanation of the main changes
and some useful code snippets. Since there was actually a breaking change
related to how q-points are defined for the `PhBaseWorkChain`, adding some
notes (that can then be copied to the documentation) is useful.

Moreover, the subsections for the full list of changes did not respect the same
order as previous release notes, which offended the OCD of one of the more
picky and annoying developers. Hence, we correct this egregious error, and also
add a specific section to put commits that only affect tests.

.github/workflows/update_changelog.py

@@ -30,6 +30,9 @@
 ### ⬆️ Update dependencies
 
 
+### 🧪 Tests
+
+
 ### ♻️ Refactor
 
 """

CHANGELOG.md

@@ -1,34 +1,94 @@
-## v4.5.0
+# v4.5.0
+
+Besides several bug fixes and documentation improvements, this minor release introduces some changes to the `PhBaseWorkChain` and how it is used.
+Most importantly, q-points are no longer defined directly on the `PhCalculation` in the `ph` namespace, but as a top-level input on the `PhBaseWorkChain`, either as a `KpointsData` node (see [b9c7517](https://github.com/aiidateam/aiida-quantumespresso/commit/b9c7517744e645a93d4afc9b1999881fc39a0e46)):
+
+```python
+ph_base_builder = PhBaseWorkChain.get_builder()
+
+qpoints = orm.KpointsData()
+qpoints.set_kpoints_mesh([2, 2, 2])
+
+ph_base_builder.qpoints = qpoints
+```
+
+Or a `qpoints_distance`, which defines a linear density that can be used in combination with the structure to generate a mesh on the fly:
+
+```python
+ph_base_builder = PhBaseWorkChain.get_builder()
+
+ph_base_builder.qpoints_distance = orm.Float(0.3)
+```
+
+The protocols are also updated to use the new `qpoints_distance` input, with some reasonable default for the various options.
+
+| ⚠️ **Important**: While the current defaults are reasonable, they by no means represent a rigorously tested protocol that guarantees a certain level of convergence. Be sure to run your own tests! |
+|---|
+
+The `get_builder_from_protocol()` method of the `PhBaseWorkChain` now also recognises the `electronic_type` input argument.
+For example, when running an insulator, one can obtain a fully populated builder via:
+
+```python
+from aiida_quantumespresso.common.types import ElectronicType
+
+builder = PhBaseWorkChain.get_builder_from_protocol(
+    code=ph_code,
+    parent_folder=pw_remote_folder,
+    electronic_type=ElectronicType.INSULATOR
+)
+```
+
+which will set `INPUTPH.epsil` to `True` in the `ph.x` input file.
+
+This release also bumps the default SSSP version in the protocols up to v1.3 (still using the PBEsol functional).
+In case you have not installed this newer version, you can do so with `aiida-pseudo` (version `>=1.1.0`):
+
+```console
+aiida-pseudo install sssp -v 1.3 -x PBEsol
+```
+
+### ‼️ Breaking changes
+
+- `PhBaseWorkChain`: allow generation of q-point mesh via `qpoints_distance` [[b9c7517]](https://github.com/aiidateam/aiida-quantumespresso/commit/b9c7517744e645a93d4afc9b1999881fc39a0e46)
 
 ### ✨ New features
+
 - `PwBaseWorkChain`: new handler for BFGS history failure [[0224f8a]](https://github.com/aiidateam/aiida-quantumespresso/commit/0224f8a4cf8122a916e2b2c5be11f3a8a811f740)
-- `PhBaseWorkChain`: allow generation of q-point mesh via `qpoints_distance` [[b9c7517]](https://github.com/aiidateam/aiida-quantumespresso/commit/b9c7517744e645a93d4afc9b1999881fc39a0e46)
 - Support calculating the XPS spectra of the atoms specific by indices [[fc1a940]](https://github.com/aiidateam/aiida-quantumespresso/commit/fc1a940d4a60f22b42ec0a069a06436c0c9ae0f5)
 
+### 👌 Improvements
+
+- Improve `PhBaseWorkChain` overrides/protocol [[39287e0]](https://github.com/aiidateam/aiida-quantumespresso/commit/39287e03cb6bbf1915662685a5c441e9c7c36030)
+- `PwBaseWorkChain`: Remove disabling of resource validation [[d4e6681]](https://github.com/aiidateam/aiida-quantumespresso/commit/d4e668195d369e360bfb1f06611049a940640843)
+- Protocols: Bump default SSSP version to 1.3 [[49d503d]](https://github.com/aiidateam/aiida-quantumespresso/commit/49d503d8b2a0c09dd2b38fecb73b28c82e930822)
+
 ### 🐛 Bug fixes
+
 - `PdosWorkChain`: Fix constrained magnetization case [[a68e1e1]](https://github.com/aiidateam/aiida-quantumespresso/commit/a68e1e15c11f6ad4461921145c648d75c49ff26c)
 - Fix missing `max_iterations` in overrides [[9061ea5]](https://github.com/aiidateam/aiida-quantumespresso/commit/9061ea5df65e4fe95f77309d9abb5a3c7f64bb9f)
 - `OpenGridCalculation`: Add the `output_parameters` output to the spec [[5f0e095]](https://github.com/aiidateam/aiida-quantumespresso/commit/5f0e095647d6529c295002aa15e48ff647111ab7)
 - `Q2rCalculation`: Add the `output_parameters` output to the spec [[7a303f9]](https://github.com/aiidateam/aiida-quantumespresso/commit/7a303f9e10ff6dd9eae652b4f2d8ad2c482022d6)
-- `PwBaseWorkChain`: Pop `starting_magnetization if `tot_magnetization` is defined [[2adf033]](https://github.com/aiidateam/aiida-quantumespresso/commit/2adf0335291b452d41ee9282ef13ed21f47cebc8)
+- `PwBaseWorkChain`: Pop `starting_magnetization` if `tot_magnetization` is defined [[2adf033]](https://github.com/aiidateam/aiida-quantumespresso/commit/2adf0335291b452d41ee9282ef13ed21f47cebc8)
 - `PwCalculation`: Fix calling input validation of base class [[17e173f]](https://github.com/aiidateam/aiida-quantumespresso/commit/17e173f11c75142755bc9f3c9a71160d5aba778c)
 
-### 👌 Improvements
-- Improve `PhBaseWorkChain` overrides/protocol [[39287e0]](https://github.com/aiidateam/aiida-quantumespresso/commit/39287e03cb6bbf1915662685a5c441e9c7c36030)
-- `PwBaseWorkChain`: Remove disabling of resource validation [[d4e6681]](https://github.com/aiidateam/aiida-quantumespresso/commit/d4e668195d369e360bfb1f06611049a940640843)
-- Protocols: Bump default SSSP version to 1.3 [[49d503d]](https://github.com/aiidateam/aiida-quantumespresso/commit/49d503d8b2a0c09dd2b38fecb73b28c82e930822)
+### 📚 Documentation
+
+- Remove `aiida.manage.configuration.load_documentation_profile` [[f1d547c]](https://github.com/aiidateam/aiida-quantumespresso/commit/f1d547c28b35241a53703b0790cf5dac70455060)
+- Address warning from `pydata-sphinx-theme` [[74bbaa2]](https://github.com/aiidateam/aiida-quantumespresso/commit/74bbaa22b383b3323fcc3d41ad5b82fa89895c92)
+- Docs: Fix broken build by updating `sphinx-autoapi~=3.0` [[80e550e]](https://github.com/aiidateam/aiida-quantumespresso/commit/80e550e9e4d831b620f61fb93c88fcc0778a467d)
+- Docs: Update QE compatibility matrix in README.md [[5db3b28]](https://github.com/aiidateam/aiida-quantumespresso/commit/5db3b28ca5e067e63e59fdfdf6be8362efc7d223)
+
+### 🔧 Maintenance
+
+- Address various deprecation warnings from `aiida-core` [[f133b9a]](https://github.com/aiidateam/aiida-quantumespresso/commit/f133b9ab8c87c122e0edff2d27bad54d5d834681)
 
 ### ⬆️ Update dependencies
 - Dependencies: Update `pydantic~=2.4` [[740e0be]](https://github.com/aiidateam/aiida-quantumespresso/commit/740e0bec0e68b3229367b9f10b181a925616c08b)
 - Dependencies: Update `xmlschema~=2.0` [[bec6dd6]](https://github.com/aiidateam/aiida-quantumespresso/commit/bec6dd6b56b4cd3bbed3f3ab8fb97c7f7bdc0214)
 
-### 📚 Documentation
-- Devops: Address various deprecation warnings from `aiida-core` [[f133b9a]](https://github.com/aiidateam/aiida-quantumespresso/commit/f133b9ab8c87c122e0edff2d27bad54d5d834681)
-- Docs: Remove `aiida.manage.configuration.load_documentation_profile` [[f1d547c]](https://github.com/aiidateam/aiida-quantumespresso/commit/f1d547c28b35241a53703b0790cf5dac70455060)
-- Docs: Address warning from `pydata-sphinx-theme` [[74bbaa2]](https://github.com/aiidateam/aiida-quantumespresso/commit/74bbaa22b383b3323fcc3d41ad5b82fa89895c92)
-- Docs: Fix broken build by updating `sphinx-autoapi~=3.0` [[80e550e]](https://github.com/aiidateam/aiida-quantumespresso/commit/80e550e9e4d831b620f61fb93c88fcc0778a467d)
-- Docs: Update QE compatibility matrix in README.md [[5db3b28]](https://github.com/aiidateam/aiida-quantumespresso/commit/5db3b28ca5e067e63e59fdfdf6be8362efc7d223)
-- Tests: Revert change to `fixture_code` [[e9ce7a0]](https://github.com/aiidateam/aiida-quantumespresso/commit/e9ce7a069cf1011f829143563730750a9b9fc637)
+### 🧪 Tests
+
+- Revert change to `fixture_code` [[e9ce7a0]](https://github.com/aiidateam/aiida-quantumespresso/commit/e9ce7a069cf1011f829143563730750a9b9fc637)
 
 
 ## v4.4.0