License: add custom CLA (#82)

Add contributor license agreement for free to use
but with restrictions license.

.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.

.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/aiidateam/aiida-hubbard/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 ✅
+
+            ---
+            <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>
+          #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

LICENSE.txt

@@ -1,21 +1,97 @@
-MIT License
-
-Copyright (c) 2022 Sebastiaan P. Huber
-
-Permission is hereby granted, free of charge, to any person obtaining a copy
-of this software and associated documentation files (the "Software"), to deal
-in the Software without restriction, including without limitation the rights
-to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
-copies of the Software, and to permit persons to whom the Software is
-furnished to do so, subject to the following conditions:
-
-The above copyright notice and this permission notice shall be included in all
-copies or substantial portions of the Software.
-
-THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
-IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
-FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
-AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
-LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
-OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
-SOFTWARE.
+Non-Commercial, End-User Software License Agreement for AiiDA-Hubbard
+
+Copyright (c), 2021-2025,  University of Bremen, Germany (U Bremen Excellence Chair),
+École Polytechnique Fédérale de Lausanne (Theory and Simulation of Materials (THEOS)
+and National Centre for Computational Design and Discovery of Novel Materials
+(NCCR MARVEL)), Switzerland and Paul Scherrer Institut (Laboratory for Materials
+ Simulations (LMS)), Switzerland. All rights reserved.
+
+INTRODUCTION
+
+- This license agreement sets forth the terms and conditions under which the
+  Authors and their Institutions (hereafter "LICENSORS") of the program
+"AiiDA-Hubbard" (hereafter "PROGRAM"), will grant you (hereafter
+"LICENSEE") a fully-paid, non-exclusive, and non-transferable license for
+academic, non-commercial purposes only (hereafter "LICENSE") to use the PROGRAM
+computer software and associated documentation furnished hereunder.
+
+- LICENSEE acknowledges that the PROGRAM is a research tool still in the
+  development stage, that is being supplied "as is", without any related
+services, improvements or warranties from LICENSORS and that this license is
+entered into in order to enable others to utilize the PROGRAM in their academic
+activities.
+
+TERMS AND CONDITIONS OF THE LICENSE
+
+1. LICENSORS grant to LICENSEE a fully-paid up, non-exclusive, and
+non-transferable license to use the PROGRAM for academic, non-commercial
+purposes, upon the terms and conditions hereinafter set out and until
+termination of this license as set forth below.
+
+2. LICENSEE acknowledges that the PROGRAM is a research tool still in the
+development stage. The PROGRAM is provided "as is", without any related
+services or improvements from LICENSORS and that the LICENSE is entered into in
+order to enable others to utilize the PROGRAM in their academic activities.
+
+3. LICENSORS MAKES NO REPRESENTATIONS OR WARRANTIES, EXPRESS OR IMPLIED,
+INCLUDING WITHOUT LIMITATION ANY REPRESENTATIONS OR WARRANTIES OF
+MERCHANTABILITY OR FITNESS FOR PARTICULAR PURPOSE OR THAT THE USE OF THE
+PROGRAM WILL NOT INFRINGE ANY PATENTS, COPYRIGHTS, TRADEMARKS OR OTHER RIGHTS.
+LICENSORS shall not be liable for any direct, indirect or consequential damages
+with respect to any claim by LICENSEE or any third party arising from this
+Agreement or use of the PROGRAM.
+
+4. LICENSEE agrees that it will use the PROGRAM, and any modifications,
+improvements, or derivatives to PROGRAM that LICENSEE may create (collectively,
+"IMPROVEMENTS") solely for academic, non-commercial purposes and shall not
+distribute or transfer the PROGRAM or any IMPROVEMENTS to any person without
+prior written permission from LICENSORS. The terms "academic, non-commercial",
+as used in this Agreement, mean academic or other scholarly research which (a)
+is not undertaken for profit, or (b) is not intended to produce works,
+services, or data for commercial use, or (c) is neither conducted, nor funded,
+by a person or an entity engaged in the commercial use, application or
+exploitation of works similar to the PROGRAM.
+
+5. LICENSEE agrees that he/she shall make the following acknowledgement in
+publications resulting from the use of the PROGRAM: "Lorenzo Bastonero,
+Cristiano Malica, Eric Macke, Marnik Bercx, Sebastiaan Huber, Iurii Timrov
+and Nicola Marzari, Hubbard corrections from first-principles made easy via
+automated and reproducible workflows; "Sebastiaan. P. Huber, Spyros Zoupanos,
+Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch,
+Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F.
+Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro,
+Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola
+Marzari, Boris Kozinsky, and Giovanni Pizzi, AiiDA 1.0, a scalable computational
+infrastructure for automated reproducible workflows and data provenance,
+Scientific Data 7, 300 (2020), DOI: 10.1038/s41597-020-00638-4"
+(http://www.aiida.net), plus any additional reference explicitly mentioned in
+the custom workflow used. Except for the above-mentioned acknowledgment,
+LICENSEE shall not use the PROGRAM title or the names or logos of LICENSORS,
+nor any adaptation thereof, nor the names of any of its employees or
+laboratories, in any advertising, promotional or sales material without prior
+written consent obtained from LICENSORS in each case.
+
+6. Ownership of all rights, including copyright in the PROGRAM and in any
+material associated therewith, shall at all times remain with LICENSORS, and
+LICENSEE agrees to preserve the same. LICENSEE agrees not to use any portion of
+the PROGRAM or of any IMPROVEMENTS in any machine-readable form outside the
+PROGRAM, nor to make any copies except for its internal use, without prior
+written consent of LICENSORS. LICENSEE agrees to place the following copyright
+notice on any such copies: © All rights reserved. University of Bremen, Germany,
+U Bremen Excellence Chair, 2025; Authors: Lorenzo Bastonero and Nicola Marzari.
+École Polytechnique Fédérale de Lausanne, Switzerland, Laboratory of Theory
+and Simulation of Materials (THEOS), 2025; Authors: Sebastiaan Huber and Nicola Marzari.
+Paul Scherrer Institut, Switzerland, Laboratory for Materials Simulations
+(LMS), 2025; Authors: Giovanni Pizzi and Nicola Marzari.
+
+7. The LICENSE shall not be construed to confer any rights upon LICENSEE by
+implication or otherwise except as specifically set forth herein.
+
+8. This Agreement shall be governed by the material laws of Switzerland and any
+dispute arising out of this Agreement or use of the PROGRAM shall be brought
+before the courts of Lausanne, Switzerland.
+
+9. This Agreement and the LICENSE shall remain effective until expiration of
+the copyrights of the PROGRAM except that upon any breach of this Agreement by
+LICENSEE, LICENSORS shall have the right to terminate the LICENSE immediately
+upon notice to LICENSEE.

pyproject.toml

@@ -14,7 +14,7 @@ license = {file = 'LICENSE.txt'}
 classifiers = [
     'Development Status :: 4 - Beta',
     'Framework :: AiiDA',
-    'License :: OSI Approved :: MIT License',
+    'License :: Free To Use But Restricted',
     'Operating System :: POSIX :: Linux',
     'Operating System :: MacOS :: MacOS X',
     'Programming Language :: Python',