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Merge branch 'main' of https://github.com/bastonero/aiida-vibroscopy into feat/cli
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‎.cla/version1/CLA.md‎

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# Contributor License Agreement
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> Adapted from the [Apache Software Foundation Individual Contributor License Agreement (ICLA)](https://www.apache.org/licenses/contributor-agreements.html) [version 2.2](https://www.apache.org/licenses/icla.pdf)
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You accept and agree to the following terms and conditions for Your
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Contributions (present and future) that you submit to the copyright
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holders (hereafter "HOLDERS", see the [`LICENSE.txt`](../../LICENSE.txt)
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bundled with this software). In return, the HOLDERS shall not use
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Your Contributions in a way that is contrary to the public benefit or
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inconsistent with its nonprofit status and bylaws in effect at the
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time of the Contribution. Except for the license granted herein to
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the HOLDERS and recipients of software distributed by the HOLDERS,
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You reserve all right, title, and interest in and to Your Contributions.
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1. Definitions.
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"You" (or "Your") shall mean the copyright owner or legal entity
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authorized by the copyright owner that is making this Agreement
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with the HOLDERS. For legal entities, the entity making a
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Contribution and all other entities that control, are controlled
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by, or are under common control with that entity are considered to
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be a single Contributor. For the purposes of this definition,
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"control" means (i) the power, direct or indirect, to cause the
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direction or management of such entity, whether by contract or
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otherwise, or (ii) ownership of fifty percent (50%) or more of the
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outstanding shares, or (iii) beneficial ownership of such entity.
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"Contribution" shall mean any original work of authorship,
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including any modifications or additions to an existing work, that
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is intentionally submitted by You to the HOLDERS for inclusion
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in, or documentation of, any of the products owned or managed by
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the HOLDERS (the "Work"). For the purposes of this definition,
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"submitted" means any form of electronic, verbal, or written
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communication sent to the HOLDERS or its representatives,
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including but not limited to communication on electronic mailing
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lists, source code control systems, and issue tracking systems that
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are managed by, or on behalf of, the HOLDERS for the purpose of
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discussing and improving the Work, but excluding communication that
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is conspicuously marked or otherwise designated in writing by You
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as "Not a Contribution."
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2. Grant of Copyright License. Subject to the terms and conditions of
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this Agreement, You hereby grant to the HOLDERS and to
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recipients of software distributed by the HOLDERS a perpetual,
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worldwide, non-exclusive, no-charge, royalty-free, irrevocable
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copyright license to reproduce, prepare derivative works of,
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publicly display, publicly perform, sublicense, and distribute Your
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Contributions and such derivative works.
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3. Grant of Patent License. Subject to the terms and conditions of
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this Agreement, You hereby grant to the HOLDERS and to
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recipients of software distributed by the HOLDERS a perpetual,
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worldwide, non-exclusive, no-charge, royalty-free, irrevocable
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(except as stated in this section) patent license to make, have
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made, use, offer to sell, sell, import, and otherwise transfer the
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Work, where such license applies only to those patent claims
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licensable by You that are necessarily infringed by Your
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Contribution(s) alone or by combination of Your Contribution(s)
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with the Work to which such Contribution(s) was submitted. If any
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entity institutes patent litigation against You or any other entity
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(including a cross-claim or counterclaim in a lawsuit) alleging
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that your Contribution, or the Work to which you have contributed,
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constitutes direct or contributory patent infringement, then any
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patent licenses granted to that entity under this Agreement for
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that Contribution or Work shall terminate as of the date such
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litigation is filed.
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4. You represent that you are legally entitled to grant the above
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license. If your employer(s) has rights to intellectual property
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that you create that includes your Contributions, you represent
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that you have received permission to make Contributions on behalf
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of that employer, that your employer has waived such rights for
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your Contributions to the HOLDERS, or that your employer has
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executed a separate Corporate CLA with the HOLDERS.
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5. You represent that each of Your Contributions is Your original
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creation (see section 7 for submissions on behalf of others). You
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represent that Your Contribution submissions include complete
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details of any third-party license or other restriction (including,
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but not limited to, related patents and trademarks) of which you
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are personally aware and which are associated with any part of Your
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Contributions.
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6. You are not expected to provide support for Your Contributions,
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except to the extent You desire to provide support. You may provide
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support for free, for a fee, or not at all. Unless required by
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applicable law or agreed to in writing, You provide Your
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Contributions on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS
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OF ANY KIND, either express or implied, including, without
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limitation, any warranties or conditions of TITLE, NON-
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INFRINGEMENT, MERCHANTABILITY, or FITNESS FOR A PARTICULAR PURPOSE.
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7. Should You wish to submit work that is not Your original creation,
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You may submit it to the HOLDERS separately from any
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Contribution, identifying the complete details of its source and of
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any license or other restriction (including, but not limited to,
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related patents, trademarks, and license agreements) of which you
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are personally aware, and conspicuously marking the work as
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"Submitted on behalf of a third-party: [named here]".
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8. You agree to notify the HOLDERS of any facts or circumstances of
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which you become aware that would make these representations
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inaccurate in any respect.

‎.cla/version1/signatures.json‎

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{
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"signedContributors": [
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{
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"name": "bastonero",
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"id": 79980269,
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"comment_id": 2343829130,
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"created_at": "2024-09-11T14:22:56Z",
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"repoId": 390674389,
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"pullRequestNo": 78
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}
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]
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}

‎.clabot‎

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‎.github/workflows/ci.yml‎

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strategy:
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matrix:
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python-version: ['3.10']
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python-version: ['3.10','3.12']
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services:
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rabbitmq:
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uses: codecov/codecov-action@v3
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with:
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token: ${{ secrets.CODECOV_TOKEN }}
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name: pytests-vibroscopy3.9
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name: pytests-vibroscopy3.10
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flags: pytests
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fail_ci_if_error: true

‎.github/workflows/cla.yml‎

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name: "CLA Assistant"
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on:
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issue_comment:
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types: [created]
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pull_request_target:
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types: [opened, closed, synchronize]
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# explicitly configure permissions, in case your GITHUB_TOKEN workflow permissions are set to read-only in repository settings
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permissions:
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actions: write
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contents: write
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pull-requests: write
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statuses: write
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jobs:
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CLAAssistant:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/create-github-app-token@v1
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id: app-token
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with:
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app-id: ${{ vars.APP_ID }}
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private-key: ${{ secrets.PRIVATE_KEY }}
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- uses: contributor-assistant/[email protected]
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if: (github.event.comment.body == 'recheck' || github.event.comment.body == 'I have read the CLA Document and I hereby accept the CLA') || github.event_name == 'pull_request_target'
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env:
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# the default github token does not allow github action to create & push commit,
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# instead, we need to use a github app to generate a token
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# GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
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GITHUB_TOKEN: ${{ steps.app-token.outputs.token }}
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# the below token should have repo scope and must be manually added by you in the repository's secret
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# This token is required only if you have configured to store the signatures in a remote repository/organization
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# PERSONAL_ACCESS_TOKEN: ${{ secrets.PERSONAL_ACCESS_TOKEN }}
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with:
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path-to-signatures: ".cla/version1/signatures.json"
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path-to-document: "https://github.com/bastonero/aiida-vibroscopy/blob/main/.cla/version1/CLA.md"
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# branch should not be protected
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branch: "main"
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allowlist: bot*
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# the followings are the optional inputs - If the optional inputs are not given, then default values will be taken
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#remote-organization-name: enter the remote organization name where the signatures should be stored (Default is storing the signatures in the same repository)
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#remote-repository-name: enter the remote repository name where the signatures should be stored (Default is storing the signatures in the same repository)
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#create-file-commit-message: 'For example: Creating file for storing CLA Signatures'
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#signed-commit-message: 'For example: $contributorName has signed the CLA in $owner/$repo#$pullRequestNo'
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custom-notsigned-prcomment: 'Thank you for your submission, we really appreciate it. Like many open-source projects, we ask that you accept our [Contributor License Agreement](https://github.com/bastonero/aiida-vibroscopy/blob/main/.cla/version1/CLA.md) before we can merge your contribution. You can accept the CLA by just copying the sentence below and posting it as a Pull Request Comment.'
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custom-pr-sign-comment: 'I have read the CLA Document and I hereby accept the CLA'
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custom-allsigned-prcomment: |
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All contributors have accepted the CLA ✅
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---
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<sub>You might need to click the "Update/Rebase branch" button to update the pull request and rerun the GitHub actions to pass the CLA check.</sub>
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#lock-pullrequest-aftermerge: false - if you don't want this bot to automatically lock the pull request after merging (default - true)
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#use-dco-flag: true - If you are using DCO instead of CLA

‎.github/workflows/update_changelog.py‎

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print('🔍 Checking the current version number')
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current_changelog = Path('CHANGELOG.md').read_text(encoding='utf-8')
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from aiida_quantumespresso import __version__
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from aiida_vibroscopy import __version__
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if str(__version__) in current_changelog:
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print('🛑 Current version already in `CHANGELOG.md`. Skipping...')

‎CHANGELOG.md‎

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## v1.1.1
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This minor release adds the new AiiDA contributor license agreement (CLA), and its GitHub bot,
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along with some dependency contraints for phonopy. The latest versions of phonopy (>v2.26)
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break the tests. While figuring out why, we patch this until a solution is found.
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### 🐛 Bug fixes
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* Deps: constrain phonopy and spglib versions [[3a3e3d1](https://github.com/aiidateam/aiida-quantumespresso/commit/3a3e3d117e34c6a66fcdc74e1e21c6263c203565)]
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### 📚 Documentation
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* Fix some docstrings and reports [[3ee9e7c](https://github.com/aiidateam/aiida-quantumespresso/commit/3ee9e7cbd2f5e6b8f15229dafbed58ae7ef4fa0d)]
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* Update main paper reference[[504c1b7](https://github.com/aiidateam/aiida-quantumespresso/commit/504c1b7b65a8852395d0ff3ec7271cb8c05c6931)]
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### 🔧 Maintenance
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* CLA: update and remove old cla-bot [[32bd829](https://github.com/aiidateam/aiida-quantumespresso/commit/32bd829987751deba056b7bfa739f6c82cf89d3e)]
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* @bastonero has signed the CLA in bastonero/aiida-vibroscopy#78[[e83739f](https://github.com/aiidateam/aiida-quantumespresso/commit/e83739f6aaecfcb304f8cac3da6d54b93f0fafb7)]
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* Add the AiiDA CLA [[df2cade](https://github.com/aiidateam/aiida-quantumespresso/commit/df2cade1bf200b8a2dd7004a48e40b118257f134)]
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* Add CLA bot [[3ba3e9e](https://github.com/aiidateam/aiida-quantumespresso/commit/3ba3e9e9f094106254b1a8ee4c97b85e66b41f85)]
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### ⬆️ Update dependencies
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* Deps: constrain phonopy and spglib versions [[3a3e3d1](https://github.com/aiidateam/aiida-quantumespresso/commit/3a3e3d117e34c6a66fcdc74e1e21c6263c203565)]
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## v1.1.0
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This minor release includes new post-processing utilities, a small breaking change in [[42503f3]](https://github.com/bastonero/aiida-vibroscopy/commit/42503f312d9a812cfc46d4c4a03a78641201e1d3) with regards to reference system for non-analytical and polarization directions. Some examples providing

‎pyproject.toml‎

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'Programming Language :: Python :: 3.9',
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'Programming Language :: Python :: 3.10',
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'Programming Language :: Python :: 3.11',
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'Programming Language :: Python :: 3.12',
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]
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keywords = ['aiida', 'workflows']
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requires-python = '>=3.8'
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dependencies = [
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'aiida-core>=2.2.2,<3.0.0',
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'aiida-quantumespresso>=4.3.0',
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'aiida-phonopy>=1.1.3',
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'phonopy>=2.19.0,<3.0.0',
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'click~=8.0'
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"aiida-core>=2.2.2,<3.0.0",
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"aiida-quantumespresso>=4.3.0",
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"aiida-phonopy>=1.1.3",
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"spglib<2.5",
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"phonopy>=2.19.0,<=2.25.0",
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]
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[project.urls]

‎src/aiida_vibroscopy/__init__.py‎

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# For further information on the license, see the LICENSE.txt file #
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#################################################################################
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"""AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO."""
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__version__ = '1.1.0'
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__version__ = '1.1.1'

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