diff --git a/.cla/version1/CLA.md b/.cla/version1/CLA.md new file mode 100644 index 0000000..a025e78 --- /dev/null +++ b/.cla/version1/CLA.md @@ -0,0 +1,102 @@ +# Contributor License Agreement + +> 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) + +You accept and agree to the following terms and conditions for Your +Contributions (present and future) that you submit to the copyright +holders (hereafter "HOLDERS", see the [`LICENSE.txt`](../../LICENSE.txt) +bundled with this software). In return, the HOLDERS shall not use +Your Contributions in a way that is contrary to the public benefit or +inconsistent with its nonprofit status and bylaws in effect at the +time of the Contribution. Except for the license granted herein to +the HOLDERS and recipients of software distributed by the HOLDERS, +You reserve all right, title, and interest in and to Your Contributions. + +1. Definitions. + + "You" (or "Your") shall mean the copyright owner or legal entity + authorized by the copyright owner that is making this Agreement + with the HOLDERS. For legal entities, the entity making a + Contribution and all other entities that control, are controlled + by, or are under common control with that entity are considered to + be a single Contributor. For the purposes of this definition, + "control" means (i) the power, direct or indirect, to cause the + direction or management of such entity, whether by contract or + otherwise, or (ii) ownership of fifty percent (50%) or more of the + outstanding shares, or (iii) beneficial ownership of such entity. + "Contribution" shall mean any original work of authorship, + including any modifications or additions to an existing work, that + is intentionally submitted by You to the HOLDERS for inclusion + in, or documentation of, any of the products owned or managed by + the HOLDERS (the "Work"). For the purposes of this definition, + "submitted" means any form of electronic, verbal, or written + communication sent to the HOLDERS or its representatives, + including but not limited to communication on electronic mailing + lists, source code control systems, and issue tracking systems that + are managed by, or on behalf of, the HOLDERS for the purpose of + discussing and improving the Work, but excluding communication that + is conspicuously marked or otherwise designated in writing by You + as "Not a Contribution." + +2. Grant of Copyright License. Subject to the terms and conditions of + this Agreement, You hereby grant to the HOLDERS and to + recipients of software distributed by the HOLDERS a perpetual, + worldwide, non-exclusive, no-charge, royalty-free, irrevocable + copyright license to reproduce, prepare derivative works of, + publicly display, publicly perform, sublicense, and distribute Your + Contributions and such derivative works. + +3. Grant of Patent License. Subject to the terms and conditions of + this Agreement, You hereby grant to the HOLDERS and to + recipients of software distributed by the HOLDERS a perpetual, + worldwide, non-exclusive, no-charge, royalty-free, irrevocable + (except as stated in this section) patent license to make, have + made, use, offer to sell, sell, import, and otherwise transfer the + Work, where such license applies only to those patent claims + licensable by You that are necessarily infringed by Your + Contribution(s) alone or by combination of Your Contribution(s) + with the Work to which such Contribution(s) was submitted. If any + entity institutes patent litigation against You or any other entity + (including a cross-claim or counterclaim in a lawsuit) alleging + that your Contribution, or the Work to which you have contributed, + constitutes direct or contributory patent infringement, then any + patent licenses granted to that entity under this Agreement for + that Contribution or Work shall terminate as of the date such + litigation is filed. + +4. You represent that you are legally entitled to grant the above + license. If your employer(s) has rights to intellectual property + that you create that includes your Contributions, you represent + that you have received permission to make Contributions on behalf + of that employer, that your employer has waived such rights for + your Contributions to the HOLDERS, or that your employer has + executed a separate Corporate CLA with the HOLDERS. + +5. You represent that each of Your Contributions is Your original + creation (see section 7 for submissions on behalf of others). You + represent that Your Contribution submissions include complete + details of any third-party license or other restriction (including, + but not limited to, related patents and trademarks) of which you + are personally aware and which are associated with any part of Your + Contributions. + +6. You are not expected to provide support for Your Contributions, + except to the extent You desire to provide support. You may provide + support for free, for a fee, or not at all. Unless required by + applicable law or agreed to in writing, You provide Your + Contributions on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS + OF ANY KIND, either express or implied, including, without + limitation, any warranties or conditions of TITLE, NON- + INFRINGEMENT, MERCHANTABILITY, or FITNESS FOR A PARTICULAR PURPOSE. + +7. Should You wish to submit work that is not Your original creation, + You may submit it to the HOLDERS separately from any + Contribution, identifying the complete details of its source and of + any license or other restriction (including, but not limited to, + related patents, trademarks, and license agreements) of which you + are personally aware, and conspicuously marking the work as + "Submitted on behalf of a third-party: [named here]". + +8. You agree to notify the HOLDERS of any facts or circumstances of + which you become aware that would make these representations + inaccurate in any respect. diff --git a/.cla/version1/signatures.json b/.cla/version1/signatures.json new file mode 100644 index 0000000..66adab9 --- /dev/null +++ b/.cla/version1/signatures.json @@ -0,0 +1,12 @@ +{ + "signedContributors": [ + { + "name": "bastonero", + "id": 79980269, + "comment_id": 2343829130, + "created_at": "2024-09-11T14:22:56Z", + "repoId": 390674389, + "pullRequestNo": 78 + } + ] +} diff --git a/.clabot b/.clabot deleted file mode 100644 index 6381300..0000000 --- a/.clabot +++ /dev/null @@ -1,3 +0,0 @@ -{ - "contributors": ["bastonero"] -} diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c577333..13c101d 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -37,7 +37,7 @@ jobs: strategy: matrix: - python-version: ['3.10'] + python-version: ['3.10','3.12'] services: rabbitmq: @@ -75,6 +75,6 @@ jobs: uses: codecov/codecov-action@v3 with: token: ${{ secrets.CODECOV_TOKEN }} - name: pytests-vibroscopy3.9 + name: pytests-vibroscopy3.10 flags: pytests fail_ci_if_error: true diff --git a/.github/workflows/cla.yml b/.github/workflows/cla.yml new file mode 100644 index 0000000..72ac62d --- /dev/null +++ b/.github/workflows/cla.yml @@ -0,0 +1,55 @@ +name: "CLA Assistant" +on: + issue_comment: + types: [created] + pull_request_target: + types: [opened, closed, synchronize] + +# explicitly configure permissions, in case your GITHUB_TOKEN workflow permissions are set to read-only in repository settings +permissions: + actions: write + contents: write + pull-requests: write + statuses: write + +jobs: + CLAAssistant: + runs-on: ubuntu-latest + steps: + - uses: actions/create-github-app-token@v1 + id: app-token + with: + app-id: ${{ vars.APP_ID }} + private-key: ${{ secrets.PRIVATE_KEY }} + + - uses: contributor-assistant/github-action@v2.4.0 + 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' + env: + # the default github token does not allow github action to create & push commit, + # instead, we need to use a github app to generate a token + # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + GITHUB_TOKEN: ${{ steps.app-token.outputs.token }} + # the below token should have repo scope and must be manually added by you in the repository's secret + # This token is required only if you have configured to store the signatures in a remote repository/organization + # PERSONAL_ACCESS_TOKEN: ${{ secrets.PERSONAL_ACCESS_TOKEN }} + with: + path-to-signatures: ".cla/version1/signatures.json" + path-to-document: "https://github.com/bastonero/aiida-vibroscopy/blob/main/.cla/version1/CLA.md" + # branch should not be protected + branch: "main" + allowlist: bot* + + # the followings are the optional inputs - If the optional inputs are not given, then default values will be taken + #remote-organization-name: enter the remote organization name where the signatures should be stored (Default is storing the signatures in the same repository) + #remote-repository-name: enter the remote repository name where the signatures should be stored (Default is storing the signatures in the same repository) + #create-file-commit-message: 'For example: Creating file for storing CLA Signatures' + #signed-commit-message: 'For example: $contributorName has signed the CLA in $owner/$repo#$pullRequestNo' + 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.' + custom-pr-sign-comment: 'I have read the CLA Document and I hereby accept the CLA' + custom-allsigned-prcomment: | + All contributors have accepted the CLA ✅ + + --- + 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. + #lock-pullrequest-aftermerge: false - if you don't want this bot to automatically lock the pull request after merging (default - true) + #use-dco-flag: true - If you are using DCO instead of CLA diff --git a/.github/workflows/update_changelog.py b/.github/workflows/update_changelog.py index 71799a8..9479f44 100644 --- a/.github/workflows/update_changelog.py +++ b/.github/workflows/update_changelog.py @@ -40,7 +40,7 @@ def update_changelog(): print('🔍 Checking the current version number') current_changelog = Path('CHANGELOG.md').read_text(encoding='utf-8') - from aiida_quantumespresso import __version__ + from aiida_vibroscopy import __version__ if str(__version__) in current_changelog: print('🛑 Current version already in `CHANGELOG.md`. Skipping...') diff --git a/CHANGELOG.md b/CHANGELOG.md index 522e9c0..0df42a4 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,3 +1,32 @@ +## v1.1.1 + +This minor release adds the new AiiDA contributor license agreement (CLA), and its GitHub bot, +along with some dependency contraints for phonopy. The latest versions of phonopy (>v2.26) +break the tests. While figuring out why, we patch this until a solution is found. + +### 🐛 Bug fixes + +* Deps: constrain phonopy and spglib versions [[3a3e3d1](https://github.com/aiidateam/aiida-quantumespresso/commit/3a3e3d117e34c6a66fcdc74e1e21c6263c203565)] + +### 📚 Documentation + +* Fix some docstrings and reports [[3ee9e7c](https://github.com/aiidateam/aiida-quantumespresso/commit/3ee9e7cbd2f5e6b8f15229dafbed58ae7ef4fa0d)] +* Update main paper reference[[504c1b7](https://github.com/aiidateam/aiida-quantumespresso/commit/504c1b7b65a8852395d0ff3ec7271cb8c05c6931)] + +### 🔧 Maintenance + +* CLA: update and remove old cla-bot [[32bd829](https://github.com/aiidateam/aiida-quantumespresso/commit/32bd829987751deba056b7bfa739f6c82cf89d3e)] +* @bastonero has signed the CLA in bastonero/aiida-vibroscopy#78[[e83739f](https://github.com/aiidateam/aiida-quantumespresso/commit/e83739f6aaecfcb304f8cac3da6d54b93f0fafb7)] +* Add the AiiDA CLA [[df2cade](https://github.com/aiidateam/aiida-quantumespresso/commit/df2cade1bf200b8a2dd7004a48e40b118257f134)] +* Add CLA bot [[3ba3e9e](https://github.com/aiidateam/aiida-quantumespresso/commit/3ba3e9e9f094106254b1a8ee4c97b85e66b41f85)] + +### ⬆️ Update dependencies + +* Deps: constrain phonopy and spglib versions [[3a3e3d1](https://github.com/aiidateam/aiida-quantumespresso/commit/3a3e3d117e34c6a66fcdc74e1e21c6263c203565)] + + + + ## v1.1.0 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 diff --git a/pyproject.toml b/pyproject.toml index 6cfabeb..f81eeee 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -21,6 +21,7 @@ classifiers = [ 'Programming Language :: Python :: 3.9', 'Programming Language :: Python :: 3.10', 'Programming Language :: Python :: 3.11', + 'Programming Language :: Python :: 3.12', ] keywords = ['aiida', 'workflows'] requires-python = '>=3.8' @@ -28,7 +29,8 @@ dependencies = [ "aiida-core>=2.2.2,<3.0.0", "aiida-quantumespresso>=4.3.0", "aiida-phonopy>=1.1.3", - "phonopy>=2.19.0,<3.0.0", + "spglib<2.5", + "phonopy>=2.19.0,<=2.25.0", ] [project.urls] diff --git a/src/aiida_vibroscopy/__init__.py b/src/aiida_vibroscopy/__init__.py index 8b2ff6c..1579648 100644 --- a/src/aiida_vibroscopy/__init__.py +++ b/src/aiida_vibroscopy/__init__.py @@ -7,4 +7,4 @@ # For further information on the license, see the LICENSE.txt file # ################################################################################# """AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.""" -__version__ = '1.1.0' +__version__ = '1.1.1'