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)
- 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)
- `PwCalculation`: Fix calling input validation of base class [[17e173f]](https://github.com/aiidateam/aiida-quantumespresso/commit/17e173f11c75142755bc9f3c9a71160d5aba778c)
📚 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)
🧪 Tests
- Revert change to `fixture_code` [[e9ce7a0]](https://github.com/aiidateam/aiida-quantumespresso/commit/e9ce7a069cf1011f829143563730750a9b9fc637)