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51 changes: 51 additions & 0 deletions CHANGELOG.md
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## v1.2.0

This release adds several new features and fixes. In particular, the new command line interface and
the possibility of calculating the Pockels tensor in the post-processing of a VibrationalData node
represent the major additions to the new version. Conveniently, now the `PhononWorkChain` can run
concurrently up to a maximum number of `PwBaseWorkChain`, which is very helpful to run phonons locally,
or to avoid high usage of an HPC, especially when the calculation are short or when the space on disk
needed is large (making a submission "in batches" key solution).


### ✨ New features

* First implementation of CLI [[388d648](https://github.com/aiidateam/aiida-quantumespresso/commit/388d648b64778060b50fcf8e7095f6521e29d254)]
* Add clamped Pockels calculation capability [[a4512de](https://github.com/aiidateam/aiida-quantumespresso/commit/a4512de84b7c390d848e239ed0feb37a6fe900f1)]


### 🙏 New contributions

* @vdemestral has signed the CLA in bastonero/aiida-vibroscopy#67[[81367a0](https://github.com/aiidateam/aiida-quantumespresso/commit/81367a07e91a505c720c77c80c784dcf270f3280)]


### 👌 Improvements

* `PhononWorkChain`: add max concurrent running pw workchains [[07c67bf](https://github.com/aiidateam/aiida-quantumespresso/commit/07c67bfc89315fd0d3c57e07ac1955862a322ad8)]


### 🐛 Bug fixes

* `DielectricWorkChain`: fix validator [[85ecb45](https://github.com/aiidateam/aiida-quantumespresso/commit/85ecb45535cf30ee9fd976dc0effffab8acf0970)]


### 📚 Documentation

* :books: Docs: add reference article badge [[35aac4c](https://github.com/aiidateam/aiida-quantumespresso/commit/35aac4ccb793639ba1342c43d76762fa45198fd9)]
* Docs: replace emojis MD with associated symbol [[4a22c1c](https://github.com/aiidateam/aiida-quantumespresso/commit/4a22c1cea2798f82b906837d5c1e341232c1c756)]
* Add clamped Pockels calculation capability [[a4512de](https://github.com/aiidateam/aiida-quantumespresso/commit/a4512de84b7c390d848e239ed0feb37a6fe900f1)]


### 🔧 Maintenance

* Fix CI after CLA bot [[7b6ef34](https://github.com/aiidateam/aiida-quantumespresso/commit/7b6ef3402317e93b7ea9a97ff2673cf36fd360ca)]


### ⬆️ Update dependencies

* DevOps: update docs dependencies [[d72c86b](https://github.com/aiidateam/aiida-quantumespresso/commit/d72c86b32f9c5d339c07d00f5da8f5185afa4cf9)]
* DevOps: update actions version in github workflows [[7ca172c](https://github.com/aiidateam/aiida-quantumespresso/commit/7ca172cc331e078bc79ad02af0c78db6a67cd84f)]




## v1.1.1

This minor release adds the new AiiDA contributor license agreement (CLA), and its GitHub bot,
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2 changes: 1 addition & 1 deletion src/aiida_vibroscopy/__init__.py
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# For further information on the license, see the LICENSE.txt file #
#################################################################################
"""AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO."""
__version__ = '1.1.1'
__version__ = '1.2.0'