aiida-hubbard 0.1.0__tar.gz

aiida_hubbard-0.1.0/.cla/version1/CLA.md

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+# 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
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+2. Grant of Copyright License. Subject to the terms and conditions of
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+    licensable by You that are necessarily infringed by Your
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+
+4. You represent that you are legally entitled to grant the above
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+    that you create that includes your Contributions, you represent
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+
+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
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+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-
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+
+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.

aiida_hubbard-0.1.0/.cla/version1/signatures.json

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+{
+  "signedContributors": [
+    {
+      "name": "bastonero",
+      "id": 79980269,
+      "comment_id": 2662816726,
+      "created_at": "2025-02-17T11:19:31Z",
+      "repoId": 302305899,
+      "pullRequestNo": 81
+    }
+  ]
+}

aiida_hubbard-0.1.0/.readthedocs.yml

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+version: 2
+
+build:
+  os: ubuntu-22.04
+  tools:
+    python: mambaforge-4.10
+
+conda:
+  environment: environment.yml
+
+python:
+    install:
+        - method: pip
+          path: .
+          extra_requirements:
+            - docs
+
+sphinx:
+    configuration: docs/source/conf.py
+    fail_on_warning: true

aiida_hubbard-0.1.0/CHANGELOG.md

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+## v0.1.0:
+First official release of `aiida-hubbard`, the official plugin for the HP code of Quantum ESPRESSO to the AiiDA platform.
+The following calculations, parsers, and workflows are provided:
+
+### Calculations
+- `HpCalculation`: calculation plugin for `hp.x`
+
+### Parsers
+- `HpParser`: parser for the `hp.x` calculation
+
+### Workflows
+- `HpBaseWorkChain`: workflow to run a `HpCalculation` to completion
+- `HpParallelizeAtomsWorkChain`: workflow to parallelize an `hp.x` calculation as independent atoms child subprocesses
+- `HpParallelizeQpointsWorkChain`: workflow to parallelize an `HpParallelizeAtomsWorkChain` calculation as independent q-points child subprocesses
+- `HpWorkChain`: workflow to run a manage parallel capabilities of `hp.x`, by proprerly calling the correct workchains
+- `SelfConsistentHubbardWorkChain`: worfklow to calculate self-consistently the Hubbard parameters with on-the-fly nearest neighbours detection

aiida_hubbard-0.1.0/LICENSE.txt

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+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.

aiida_hubbard-0.1.0/PKG-INFO

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+Metadata-Version: 2.3
+Name: aiida-hubbard
+Version: 0.1.0
+Summary: AiiDA plugin for the first-principles calculation of Hubbard parameters.
+Keywords: aiida,workflows
+Author-email: Lorenzo Bastonero <lbastone@uni-bremen.de>, "Sebastiaan P. Huber" <mail@sphuber.net>
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+Classifier: Development Status :: 5 - Production/Stable
+Classifier: Framework :: AiiDA
+Classifier: License :: Free To Use But Restricted
+Classifier: Operating System :: POSIX :: Linux
+Classifier: Operating System :: MacOS :: MacOS X
+Classifier: Programming Language :: Python
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Requires-Dist: aiida-core>=2.3,<2.6
+Requires-Dist: aiida-quantumespresso>=4.8
+Requires-Dist: myst-nb~=1.0 ; extra == "docs"
+Requires-Dist: jupytext>=1.11.2,<1.15.0 ; extra == "docs"
+Requires-Dist: sphinx~=6.2.1 ; extra == "docs"
+Requires-Dist: sphinx-copybutton~=0.5.2 ; extra == "docs"
+Requires-Dist: sphinx-book-theme~=1.0.1 ; extra == "docs"
+Requires-Dist: sphinx-click~=4.4.0 ; extra == "docs"
+Requires-Dist: sphinx-design~=0.4.1 ; extra == "docs"
+Requires-Dist: sphinxcontrib-details-directive~=0.1.0 ; extra == "docs"
+Requires-Dist: sphinx-autoapi~=3.0.0 ; extra == "docs"
+Requires-Dist: myst-parser~=3.0.0 ; extra == "docs"
+Requires-Dist: sphinx-togglebutton ; extra == "docs"
+Requires-Dist: pre-commit~=2.17 ; extra == "pre-commit"
+Requires-Dist: pylint~=2.15.10 ; extra == "pre-commit"
+Requires-Dist: pylint-aiida~=0.1.1 ; extra == "pre-commit"
+Requires-Dist: toml ; extra == "pre-commit"
+Requires-Dist: pgtest~=1.3 ; extra == "tests"
+Requires-Dist: pytest~=6.0 ; extra == "tests"
+Requires-Dist: coverage[toml] ; extra == "tests"
+Requires-Dist: pytest-cov ; extra == "tests"
+Requires-Dist: pytest-regressions~=2.3 ; extra == "tests"
+Requires-Dist: pytest-timeout ; extra == "tests"
+Project-URL: Documentation, https://aiida-hubbard.readthedocs.io
+Project-URL: Home, https://github.com/aiidateam/aiida-hubbard
+Project-URL: Source, https://github.com/aiidateam/aiida-hubbard
+Provides-Extra: docs
+Provides-Extra: pre-commit
+Provides-Extra: tests
+
+# `aiida-hubbard`
+
+AiiDA plugin for the first-principles calculation of Hubbard parameters.
+
+This is also the official AiiDA plugin for the [HP](https://www.sciencedirect.com/science/article/pii/S0010465522001746) code of [Quantum ESPRESSO](https://www.quantum-espresso.org/).
+
+|    | |
+|-----|----------------------------------------------------------------------------|
+|Latest release| [![PyPI version](https://badge.fury.io/py/aiida-hubbard.svg)](https://badge.fury.io/py/aiida-hubbard)[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-hubbard.svg)](https://pypi.python.org/pypi/aiida-hubbard) |
+|Getting help| [![Docs status](https://readthedocs.org/projects/aiida-hubbard/badge)](http://aiida-hubbard.readthedocs.io/) [![Discourse status](https://img.shields.io/discourse/status?server=https%3A%2F%2Faiida.discourse.group%2F)](https://aiida.discourse.group/)
+|Build status| [![Build Status](https://github.com/aiidateam/aiida-hubbard/actions/workflows/ci.yml/badge.svg?branch=master)](https://github.com/aiidateam/aiida-hubbard/actions) [![Coverage Status](https://codecov.io/gh/aiidateam/aiida-hubbard/branch/master/graph/badge.svg)](https://codecov.io/gh/aiidateam/aiida-hubbard) |
+|Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-hubbard.svg?style=flat)](https://pypistats.org/packages/aiida-hubbard) [![Commit Activity](https://img.shields.io/github/commit-activity/m/aiidateam/aiida-hubbard.svg)](https://github.com/aiidateam/aiida-hubbard/pulse)
+|Community|  [![Discourse](https://img.shields.io/discourse/topics?server=https%3A%2F%2Faiida.discourse.group%2F&logo=discourse)](https://aiida.discourse.group/)
+
+## Compatibility matrix
+
+The matrix below assumes the user always install the latest patch release of the specified minor version, which is recommended.
+
+| Plugin | AiiDA | Python | Quantum ESPRESSO |
+|-|-|-|-|
+| `v0.1.0` | ![Compatibility for v4.0][AiiDA v4.0-pydantic2] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-hubbard.svg)](https://pypi.python.org/pypi/aiida-hubbard) | ![Quantum ESPRESSO compatibility][QE v7.2-7.4] |
+
+## Installation
+To install using pip, simply execute:
+
+    pip install aiida-hubbard
+
+or when installing from source:
+
+    git clone https://github.com/aiidateam/aiida-hubbard
+    pip install aiida-hubbard
+
+## Pseudopotentials
+Pseudopotentials are installed and managed through the [`aiida-pseudo` plugin](https://pypi.org/project/aiida-pseudo/).
+The easiest way to install pseudopotentials, is to install a version of the [SSSP](https://www.materialscloud.org/discover/sssp/table/efficiency) through the CLI of `aiida-pseudo`.
+Simply run
+
+    aiida-pseudo install sssp
+
+to install the default SSSP version.
+List the installed pseudopotential families with the command `aiida-pseudo list`.
+You can then use the name of any family in the command line using the `-F` flag.
+
+## Development
+
+### Running tests
+To run the tests, simply clone and install the package locally with the [tests] optional dependencies:
+
+```shell
+git clone https://github.com/aiidateam/aiida-hubbard .
+cd aiida-hubbard
+pip install -e .[tests]  # install extra dependencies for test
+pytest -sv tests # run tests
+pytest -sv examples # run examples
+```
+
+You can also use `tox` to run the test set. Here you can also use the `-e` option to specify the Python version for the test run. Example:
+```shell
+pip install tox
+tox -e py39 -- tests/calculations/hp/test_hp.py
+```
+
+### Pre-commit
+To contribute to this repository, please enable pre-commit so the code in commits are conform to the standards.
+Simply install the repository with the `pre-commit` extra dependencies:
+```shell
+cd aiida-hubbard
+pip install -e .[pre-commit]
+pre-commit install
+```
+
+
+[AiiDA v4.0-pydantic2]: https://img.shields.io/badge/AiiDA->=2.3.0,<2.6.0-007ec6.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D
+
+[QE v7.2-7.4]: https://img.shields.io/badge/Quantum%20ESPRESSO-%3E=7.2,%3C=7.4-007ec6.svg?logo=data:image/png;base64,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
+

aiida_hubbard-0.1.0/README.md

@@ -0,0 +1,75 @@
+# `aiida-hubbard`
+
+AiiDA plugin for the first-principles calculation of Hubbard parameters.
+
+This is also the official AiiDA plugin for the [HP](https://www.sciencedirect.com/science/article/pii/S0010465522001746) code of [Quantum ESPRESSO](https://www.quantum-espresso.org/).
+
+|    | |
+|-----|----------------------------------------------------------------------------|
+|Latest release| [![PyPI version](https://badge.fury.io/py/aiida-hubbard.svg)](https://badge.fury.io/py/aiida-hubbard)[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-hubbard.svg)](https://pypi.python.org/pypi/aiida-hubbard) |
+|Getting help| [![Docs status](https://readthedocs.org/projects/aiida-hubbard/badge)](http://aiida-hubbard.readthedocs.io/) [![Discourse status](https://img.shields.io/discourse/status?server=https%3A%2F%2Faiida.discourse.group%2F)](https://aiida.discourse.group/)
+|Build status| [![Build Status](https://github.com/aiidateam/aiida-hubbard/actions/workflows/ci.yml/badge.svg?branch=master)](https://github.com/aiidateam/aiida-hubbard/actions) [![Coverage Status](https://codecov.io/gh/aiidateam/aiida-hubbard/branch/master/graph/badge.svg)](https://codecov.io/gh/aiidateam/aiida-hubbard) |
+|Activity| [![PyPI-downloads](https://img.shields.io/pypi/dm/aiida-hubbard.svg?style=flat)](https://pypistats.org/packages/aiida-hubbard) [![Commit Activity](https://img.shields.io/github/commit-activity/m/aiidateam/aiida-hubbard.svg)](https://github.com/aiidateam/aiida-hubbard/pulse)
+|Community|  [![Discourse](https://img.shields.io/discourse/topics?server=https%3A%2F%2Faiida.discourse.group%2F&logo=discourse)](https://aiida.discourse.group/)
+
+## Compatibility matrix
+
+The matrix below assumes the user always install the latest patch release of the specified minor version, which is recommended.
+
+| Plugin | AiiDA | Python | Quantum ESPRESSO |
+|-|-|-|-|
+| `v0.1.0` | ![Compatibility for v4.0][AiiDA v4.0-pydantic2] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-hubbard.svg)](https://pypi.python.org/pypi/aiida-hubbard) | ![Quantum ESPRESSO compatibility][QE v7.2-7.4] |
+
+## Installation
+To install using pip, simply execute:
+
+    pip install aiida-hubbard
+
+or when installing from source:
+
+    git clone https://github.com/aiidateam/aiida-hubbard
+    pip install aiida-hubbard
+
+## Pseudopotentials
+Pseudopotentials are installed and managed through the [`aiida-pseudo` plugin](https://pypi.org/project/aiida-pseudo/).
+The easiest way to install pseudopotentials, is to install a version of the [SSSP](https://www.materialscloud.org/discover/sssp/table/efficiency) through the CLI of `aiida-pseudo`.
+Simply run
+
+    aiida-pseudo install sssp
+
+to install the default SSSP version.
+List the installed pseudopotential families with the command `aiida-pseudo list`.
+You can then use the name of any family in the command line using the `-F` flag.
+
+## Development
+
+### Running tests
+To run the tests, simply clone and install the package locally with the [tests] optional dependencies:
+
+```shell
+git clone https://github.com/aiidateam/aiida-hubbard .
+cd aiida-hubbard
+pip install -e .[tests]  # install extra dependencies for test
+pytest -sv tests # run tests
+pytest -sv examples # run examples
+```
+
+You can also use `tox` to run the test set. Here you can also use the `-e` option to specify the Python version for the test run. Example:
+```shell
+pip install tox
+tox -e py39 -- tests/calculations/hp/test_hp.py
+```
+
+### Pre-commit
+To contribute to this repository, please enable pre-commit so the code in commits are conform to the standards.
+Simply install the repository with the `pre-commit` extra dependencies:
+```shell
+cd aiida-hubbard
+pip install -e .[pre-commit]
+pre-commit install
+```
+
+
+[AiiDA v4.0-pydantic2]: https://img.shields.io/badge/AiiDA->=2.3.0,<2.6.0-007ec6.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAACMAAAAhCAYAAABTERJSAAAABHNCSVQICAgIfAhkiAAAAAlwSFlzAAAFhgAABYYBG6Yz4AAAABl0RVh0U29mdHdhcmUAd3d3Lmlua3NjYXBlLm9yZ5vuPBoAAAUbSURBVFiFzZhrbFRVEMd%2Fc%2B5uu6UUbIFC%2FUAUVEQCLbQJBIiBDyiImJiIhmohYNCkqJAQxASLF8tDgYRHBLXRhIcKNtFEhVDgAxBJqgmVh4JEKg3EIn2QYqBlt917xg%2BFss%2ByaDHOtzsz5z%2B%2FuZl7ztmF%2F5HJvxVQN6cPYX8%2FPLnOmsvNAvqfwuib%2FbNIk9cQeQnLcKRL5xLIV%2Fic9eJeunjPYbRs4FjQSpTB3aS1IpRKeeOOewajy%2FKKEO8Q0DuVdKy8IqsbPulxGHUfCBBu%2BwUYGuFuBTK7wQnht6PEbf4tlRomVRjCbXNjQEB0AyrFQOL5ENIJm7dTLZE6DPJCnEtFZVXDLny%2B4Sjv0PmmYu1ZdUek9RiMgoDmJ8V0L7XJqsZ3UW8YsBOwEeHeeFce7jEYXBy0m9m4BbXqSj2%2Bxnkg26MCVrN6DEZcwggtd8pTFx%2Fh3B9B50YLaFOPwXQKUt0tBLegtSomfBlfY13PwijbEnhztGzgJsK5h9W9qeWwBqjvyhB2iBs1Qz0AU974DciRGO8CVN8AJhAeMAdA3KbrKEtvxhsI%2B9emWiJlGBEU680Cfk%2BSsVqXZvcFYGXjF8ABVJ%2BTNfVXehyms1zzn1gmIOxLEB6E31%2FWBe5rnCarmo7elf7dJEeaLh80GasliI5F6Q9cAz1GY1OJVNDxTzQTw7iY%2FHEZRQY7xqJ9RU2LFe%2FYqakdP911ha0XhjjiTVAkDwgatWfCGeYocx8M3glG8g8EXhSrLrHnEFJ5Ymow%2FkhIYv6ttYUW1iFmEqqxdVoUs9FmsDYSqmtmJh3Cl1%2BVtl2s7owDUdocR5bceiyoSivGTT5vzpbzL1uoBpmcAAQgW7ArnKD9ng9rc%2BNgrobSNwpSkkhcRN%2BvmXLjIsDovYHHEfmsYFygPAnIDEQrQPzJYCOaLHLUfIt7Oq0LJn9fxkSgNCb1qEIQ5UKgT%2Fs6gJmVOOroJhQBXVqw118QtWLdyUxEP45sUpSzqP7RDdFYMyB9UReMiF1MzPwoUqHt8hjGFFeP5wZAbZ%2F0%2BcAtAAcji6LeSq%2FMYiAvSsdw3GtrfVSVFUBbIhwRWYR7yOcr%2FBi%2FB1MSJZ16JlgH1AGM3EO2QnmMyrSbTSiACgFBv4yCUapZkt9qwWVL7aeOyHvArJjm8%2Fz9BhdI4XcZgz2%2FvRALosjsk1ODOyMcJn9%2FYI6IrkS5vxMGdUwou2YKfyVqJpn5t9aNs3gbQMbdbkxnGdsr4bTHm2AxWo9yNZK4PXR3uzhAh%2BM0AZejnCrGdy0UvJxl0oMKgWSLR%2B1LH2aE9ViejiFs%2BXn6bTjng3MlIhJ1I1TkuLdg6OcAbD7Xx%2Bc3y9TrWAiSHqVkbZ2v9ilCo6s4AjwZCzFyD9mOL305nV9aonvsQeT2L0gVk4OwOJqXXVRW7naaxswDKVdlYLyMXAnntteYmws2xcVVZzq%2BtHPAooQggmJkc6TLSusOiL4RKgwzzYU1iFQgiUBA1H7E8yPau%2BZl9P7AblVNebtHqTgxLfRqrNvZWjsHZFuqMqKcDWdlFjF7UGvX8Jn24DyEAykJwNcdg0OvJ4p5pQ9tV6SMlP4A0PNh8aYze1ArROyUNTNouy8tNF3Rt0CSXb6bRFl4%2FIfQzNMjaE9WwpYOWQnOdEF%2BTdJNO0iFh7%2BI0kfORzQZb6P2kymS9oTxzBiM9rUqLWr1WE5G6ODhycQd%2FUnNVeMbcH68hYkGycNoUNWc8fxaxfwhDbHpfwM5oeTY7rUX8QAAAABJRU5ErkJggg%3D%3D
+
+[QE v7.2-7.4]: https://img.shields.io/badge/Quantum%20ESPRESSO-%3E=7.2,%3C=7.4-007ec6.svg?logo=data:image/png;base64,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

aiida_hubbard-0.1.0/codecov.yaml

@@ -0,0 +1,12 @@
+coverage:
+  status:
+    project:
+      default:
+        target: 75%
+        threshold: 0.2%
+    patch:
+      default:
+        target: 70%
+        threshold: 0.2%
+  ignore:
+    - "src/aiida_hubbard/cli/*"

aiida_hubbard-0.1.0/docs/Makefile

@@ -0,0 +1,40 @@
+# Makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line.
+SPHINXOPTS    =
+SPHINXBUILD   = sphinx-build
+PAPER         =
+BUILDDIR      = build
+AIIDAWORKDIR  = source/local_module/_aiida_*
+
+# User-friendly check for sphinx-build
+ifeq ($(shell which $(SPHINXBUILD) >/dev/null 2>&1; echo $$?), 1)
+$(error The '$(SPHINXBUILD)' command was not found. Make sure you have Sphinx installed, then set the SPHINXBUILD environment variable to point to the full path of the '$(SPHINXBUILD)' executable. Alternatively you can add the directory with the executable to your PATH. If you don't have Sphinx installed, grab it from http://sphinx-doc.org/)
+endif
+
+# Internal variables.
+PAPEROPT_a4     = -D latex_paper_size=a4
+PAPEROPT_letter = -D latex_paper_size=letter
+ALLSPHINXOPTS   = -n -d $(BUILDDIR)/doctrees $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source
+# the i18n builder cannot share the environment and doctrees with the others
+I18NSPHINXOPTS  = $(PAPEROPT_$(PAPER)) $(SPHINXOPTS) source
+
+.PHONY: all help clean html dirhtml singlehtml pickle json htmlhelp qthelp devhelp epub latex latexpdf text man changes linkcheck doctest coverage gettext customdefault
+
+customdefault:
+	$(SPHINXBUILD) -b html -nW --keep-going $(ALLSPHINXOPTS) $(BUILDDIR)/html
+
+all: html view
+
+clean:
+	rm -rf $(BUILDDIR); rm -rf $(AIIDAWORKDIR)
+
+html:
+	$(SPHINXBUILD) -b html $(ALLSPHINXOPTS) $(BUILDDIR)/html
+	@echo
+	@echo "Build finished. The HTML pages are in $(BUILDDIR)/html."
+
+
+view:
+	open $(BUILDDIR)/html/index.html