♻️ Refactor plugin name

Change `aiida-quantumespresso-hp` to `aiida-hubbard`.
aiidateam · Feb 14, 2025 · f9aa3b1 · f9aa3b1
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diff --git a/.gitignore b/.gitignore
@@ -112,5 +112,5 @@ submit_test/
 _aiida_*
 sssp_pseudos
 # Autogenerated API docs
-docs/source/reference/api/aiida_quantumespresso_hp
+docs/source/reference/api/aiida_hubbard
 docs/source/reference/cli
diff --git a/README.md b/README.md
@@ -1,4 +1,4 @@
-# aiida-quantumespresso-hp
+# aiida-hubbard
 AiiDA plugin for the Hubbard module of Quantum ESPRESSO.
 The plugin requires HP v7.2 or above and is not compatible with older versions.
 

diff --git a/docs/source/1_computing_hubbard.ipynb b/docs/source/1_computing_hubbard.ipynb
@@ -10,13 +10,13 @@
     "\n",
     "# Computing Hubbard parameters\n",
     "\n",
-    "In this tutorial you will learn how to calculate the Hubbard parameters step by step using `aiida-quantumespresso-hp`.\n",
+    "In this tutorial you will learn how to calculate the Hubbard parameters step by step using `aiida-hubbard`.\n",
     "\n",
     "We can divide this goal in three phases:\n",
     "\n",
     "* __Define the manifolds__: define the target Hubbard manifolds via the {{ hubbard_structure }}\n",
     "* __SCF ground-state__: calculate the ground-state using the {py:class}`~aiida_quantumespresso.workflows.pw.base.PwBaseWorkChain`\n",
-    "* __DFPT calculation__: use the {py:class}`~aiida_quantumespresso_hp.workflow.hp.base.HpBaseWorkChain` to do a self-consistent perturbation calculation to predict the Hubbard parameters.\n",
+    "* __DFPT calculation__: use the {py:class}`~aiida_hubbard.workflow.hp.base.HpBaseWorkChain` to do a self-consistent perturbation calculation to predict the Hubbard parameters.\n",
     "\n",
     "In this tutorial we will make use of the silicon structure to give you an overall understanding of the usage of the package.\n",
     "If you are interested in more advanced features, please have a look at the [next tutorial](./2_parallel_hubbard.ipynb) or to the [how tos](howto).\n",
@@ -223,7 +223,7 @@
    "outputs": [],
    "source": [
     "from aiida.orm import Dict\n",
-    "from aiida_quantumespresso_hp.workflows.hp.base import HpBaseWorkChain\n",
+    "from aiida_hubbard.workflows.hp.base import HpBaseWorkChain\n",
     "\n",
     "qpoints = KpointsData()\n",
     "qpoints.set_kpoints_mesh([1,1,1])\n",
@@ -254,7 +254,7 @@
    },
    "outputs": [],
    "source": [
-    "from aiida_quantumespresso_hp.workflows.hp.base import HpBaseWorkChain\n",
+    "from aiida_hubbard.workflows.hp.base import HpBaseWorkChain\n",
     "\n",
     "builder = HpBaseWorkChain.get_builder_from_protocol(\n",
     "    code=data.hp_code, # modify here if you downloaded the notebook\n",

diff --git a/docs/source/2_parallel_hubbard.ipynb b/docs/source/2_parallel_hubbard.ipynb
@@ -10,7 +10,7 @@
     "\n",
     "# Parallelizing the computation of Hubbard parameters\n",
     "\n",
-    "In this tutorial you will learn how to parallelize the computation of the Hubbard parameters using the {py:class}`~aiida_quantumespresso_hp.workflows.hp.main.HpWorkChain`.\n",
+    "In this tutorial you will learn how to parallelize the computation of the Hubbard parameters using the {py:class}`~aiida_hubbard.workflows.hp.main.HpWorkChain`.\n",
     "\n",
     "We can divide this goal in two phases:\n",
     "\n",
@@ -82,7 +82,7 @@
    "source": [
     "## Parallelize over atoms\n",
     "\n",
-    "To parallelize over atoms, we need a _new_ workchain which is dedicated to this purpose: the {py:class}`~aiida_quantumespresso_hp.workflows.hp.main.HpWorkChain`. This workchain is able to parallelize both over atoms and over q points.\n",
+    "To parallelize over atoms, we need a _new_ workchain which is dedicated to this purpose: the {py:class}`~aiida_hubbard.workflows.hp.main.HpWorkChain`. This workchain is able to parallelize both over atoms and over q points.\n",
     "\n",
     "Let's see first the atom parallelization. As usual, we need to get the `builder` and fill the inputs.\n",
     "Specifying the input `parallelize_atoms` as `True` in `HpWorkChain`, each _independent atom_ will be run as a separate `HpBaseWorkChain`."
@@ -98,7 +98,7 @@
    },
    "outputs": [],
    "source": [
-    "from aiida_quantumespresso_hp.workflows.hp.main import HpWorkChain\n",
+    "from aiida_hubbard.workflows.hp.main import HpWorkChain\n",
     "\n",
     "builder = HpWorkChain.get_builder_from_protocol(\n",
     "    code=data.hp_code,\n",

diff --git a/docs/source/3_self_consistent.ipynb b/docs/source/3_self_consistent.ipynb
@@ -10,7 +10,7 @@
     "\n",
     "# Computing Hubbard parameters self-consistently\n",
     "\n",
-    "In this tutorial you will learn how to compute iteratively the Hubbard parameters through the {py:class}`~aiida_quantumespresso_hp.workflows.hubbard.SelfConsistentHubbardWorkChain`."
+    "In this tutorial you will learn how to compute iteratively the Hubbard parameters through the {py:class}`~aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain`."
    ]
   },
   {
@@ -197,7 +197,7 @@
    ],
    "source": [
     "from aiida.engine import run_get_node\n",
-    "from aiida_quantumespresso_hp.workflows.hubbard import SelfConsistentHubbardWorkChain\n",
+    "from aiida_hubbard.workflows.hubbard import SelfConsistentHubbardWorkChain\n",
     "\n",
     "builder = SelfConsistentHubbardWorkChain.get_builder_from_protocol(\n",
     "    pw_code=data.pw_code, \n",

diff --git a/docs/source/conf.py b/docs/source/conf.py
@@ -17,7 +17,7 @@
 
 from aiida.manage.configuration import Profile, load_profile
 
-import aiida_quantumespresso_hp
+import aiida_hubbard
 
 load_profile(Profile('docs', {'process_control': {}, 'storage': {}}))
 
@@ -27,7 +27,7 @@
 
 # -- Project information -----------------------------------------------------
 
-project = 'aiida-quantumespresso-hp'
+project = 'aiida-hubbard'
 copyright = ( # pylint: disable=redefined-builtin, line-too-long
     f"""2022-{time.localtime().tm_year}, UNIVERSITY OF BREMEN, Germany,"""
     """and ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE (Theory and Simulation of"""
@@ -36,9 +36,9 @@
 ) # pylint: disable=redefined-builtin, line-too-long
 
 # The full version, including alpha/beta/rc tags.
-release = aiida_quantumespresso_hp.__version__
+release = aiida_hubbard.__version__
 # The short X.Y version.
-version = '.'.join(aiida_quantumespresso_hp.__version__.split('.')[:2])
+version = '.'.join(aiida_hubbard.__version__.split('.')[:2])
 
 # -- General configuration ------------------------------------------------
 
@@ -100,7 +100,7 @@
 filepath_src = filepath_docs.parent / 'src'
 autoapi_type = 'python'
 autoapi_dirs = [filepath_src]
-autoapi_ignore = [filepath_src / 'aiida_quantumespresso_hp' / '*cli*']
+autoapi_ignore = [filepath_src / 'aiida_hubbard' / '*cli*']
 autoapi_root = str(filepath_docs / 'source' / 'reference' / 'api')
 autoapi_keep_files = True
 autoapi_add_toctree_entry = False
@@ -131,14 +131,14 @@
 
 html_theme = 'pydata_sphinx_theme'
 html_theme_options = {
-    'github_url': 'https://github.com/aiidateam/aiida-quantumespresso-hp',
+    'github_url': 'https://github.com/aiidateam/aiida-hubbard',
     'twitter_url': 'https://twitter.com/aiidateam',
     'use_edit_page_button': True,
 }
 html_static_path = ['_static']
 html_context = {
     'github_user': 'aiidateam',
-    'github_repo': 'aiida-quantumespresso-hp',
+    'github_repo': 'aiida-hubbard',
     'github_version': 'main',
     'doc_path': 'docs/source',
     'default_mode': 'light',
@@ -153,7 +153,7 @@
 # If true, an OpenSearch description file will be output, and all pages will
 # contain a <link> tag referring to it.  The value of this option must be the
 # base URL from which the finished HTML is served.
-html_use_opensearch = 'http://aiida-quantumespresso-hp.readthedocs.io'
+html_use_opensearch = 'http://aiida-hubbard.readthedocs.io'
 
 # Language to be used for generating the HTML full-text search index.
 # Sphinx supports the following languages:
@@ -162,7 +162,7 @@
 html_search_language = 'en'
 
 # Output file base name for HTML help builder.
-htmlhelp_basename = 'aiida-quantumespresso-hpdoc'
+htmlhelp_basename = 'aiida-hubbarddoc'
 
 # -- Options for LaTeX output ---------------------------------------------
 

diff --git a/docs/source/howto/calculations/hp.md b/docs/source/howto/calculations/hp.md
@@ -16,7 +16,7 @@ for which the self-interaction error is relevant.
 
 |                     |                                                               |
 |---------------------|---------------------------------------------------------------|
-| Plugin class        | {py:class}`~aiida_quantumespresso_hp.calculations.hp.HpCalculation`  |
+| Plugin class        | {py:class}`~aiida_hubbard.calculations.hp.HpCalculation`  |
 | Plugin entry point  | ``quantumespresso.hp``                                        |
 
 :::{hint}

diff --git a/docs/source/howto/understand.md b/docs/source/howto/understand.md
@@ -11,5 +11,5 @@ Moreover, it could be useful to understand the
 mechanism used in AiiDA for workflows, which guarantees a __modular design__.
 This means that the workflows can use the inputs of other workflows or calculations, and specify them under a new namespace.
 
-This is the case for many workflows in this package. For example, the {class}`~aiida_quantumespresso_hp.workflows.hubbard.SelfConsistentHubbardWorkChain` makes use of three WorkChains, the `PwBaseWorkChain` for the scf calculation (namespace used is `scf`),
+This is the case for many workflows in this package. For example, the {class}`~aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain` makes use of three WorkChains, the `PwBaseWorkChain` for the scf calculation (namespace used is `scf`),
 the `PwRelaxWorkChain` for the (vc)relaxation part (namespace used is `relax`), and finally the `HpWorkChain` (namespace used is `hubbard`).
diff --git a/docs/source/index.md b/docs/source/index.md
@@ -3,7 +3,7 @@ myst:
   substitutions:
     README.md of the repository: '`README.md` of the repository'
     aiida-core documentation: '`aiida-core` documentation'
-    aiida-quantumespresso-hp: '`aiida-quantumespresso-hp`'
+    aiida-hubbard: '`aiida-hubbard`'
     mapex: '[MAPEX](https://www.uni-bremen.de/en/mapex)'
     ubremen_exc: '[U Bremen Excellence Chair](https://www.uni-bremen.de/u-bremen-excellence-chairs)'
     esg: "[Excellence Strategy of Germany\u2019s federal and state governments](https://www.dfg.de/en/research_funding/excellence_strategy/index.html)"
@@ -43,7 +43,7 @@ reference/index
 
 An AiiDA plugin package for the calculation of Hubbard parameters using the [Quantum ESPRESSO](http://www.quantumespresso.org) software suite. Compute onsites and intersites Hubbard parameters self-consistently and in automated fashion through state-of-the-art DFPT implementation with automatic data provenance provided by AiiDA.
 
-**aiida-quantumespresso-hp version:** {{ release }}
+**aiida-hubbard version:** {{ release }}
 
 :::
 
@@ -139,7 +139,7 @@ Detailed reference guides on the application programming and command line interf
 
 +++
 
-```{button-ref} reference/api/aiida_quantumespresso_hp/index
+```{button-ref} reference/api/aiida_hubbard/index
 :ref-type: doc
 :click-parent:
 :expand:
@@ -190,7 +190,7 @@ We acknowledge support from:
 [aiida]: http://aiida.net
 [aiida quantum espresso tutorial]: https://aiida-tutorials.readthedocs.io/en/tutorial-qe-short/
 [aiida-core documentation]: https://aiida.readthedocs.io/projects/aiida-core/en/latest/intro/get_started.html
-[aiida-quantumespresso-hp]: https://github.com/aiidateam/aiida-quantumespresso-hp
+[aiida-hubbard]: https://github.com/aiidateam/aiida-hubbard
 [aiidalab demo cluster]: https://aiidalab-demo.materialscloud.org/
 [quantum espresso]: http://www.quantumespresso.org
 [quantum mobile]: https://quantum-mobile.readthedocs.io/en/latest/index.html
diff --git a/docs/source/installation/index.md b/docs/source/installation/index.md
@@ -12,7 +12,7 @@ myst:
 
 ## Requirements
 
-To work with `aiida-quantumespresso-hp`, you should have:
+To work with `aiida-hubbard`, you should have:
 
 - installed `aiida-core`
 - configured an AiiDA profile.
@@ -31,7 +31,7 @@ The Python package can be installed from the Python Package index [PyPI](https:/
 The recommended method of installation is to use the Python package manager `pip`:
 
 ```console
-$ pip install aiida-quantumespresso-hp
+$ pip install aiida-hubbard
 ```
 
 This will install the latest stable version that was released to PyPI.
@@ -41,8 +41,8 @@ This will install the latest stable version that was released to PyPI.
 To install the package from source, first clone the repository and then install using `pip`:
 
 ```console
-$ git clone https://github.com/aiidateam/aiida-quantumespresso-hp
-$ pip install -e aiida-quantumespresso-hp
+$ git clone https://github.com/aiidateam/aiida-hubbard
+$ pip install -e aiida-hubbard
 ```
 
 The ``-e`` flag will install the package in editable mode, meaning that changes to the source code will be automatically picked up.
@@ -60,19 +60,19 @@ To enable tab-completion for the command line interface, execute the following s
 
 :::{tab-item} bash
 ```console
-$ eval "$(_AIIDA_QUANTUMESPRESSO_HP_COMPLETE=bash_source aiida-quantumespresso-hp)"
+$ eval "$(_aiida_hubbard_COMPLETE=bash_source aiida-hubbard)"
 ```
 :::
 
 :::{tab-item} zsh
 ```console
-$ eval "$(_AIIDA_QUANTUMESPRESSO_COMPLETE=zsh_source aiida-quantumespresso-hp)"
+$ eval "$(_AIIDA_QUANTUMESPRESSO_COMPLETE=zsh_source aiida-hubbard)"
 ```
 :::
 
 :::{tab-item} fish
 ```console
-$ eval (env _AIIDA_QUANTUMESPRESSO_COMPLETE=fish_source aiida-quantumespresso-hp)
+$ eval (env _AIIDA_QUANTUMESPRESSO_COMPLETE=fish_source aiida-hubbard)
 ```
 :::
 
@@ -196,7 +196,7 @@ For more detailed information, please refer to the documentation [on setting up
 
 The `pw.x` and `hp.x` codes used in this plugin require pseudo potentials.
 The simplest way of installing these is through the `aiida-pseudo` plugin package.
-This should come as a dependency of `aiida-quantumespresso-hp` and should already be installed.
+This should come as a dependency of `aiida-hubbard` and should already be installed.
 If this is not the case, it can be installed using:
 
 ```console

diff --git a/docs/source/reference/index.md b/docs/source/reference/index.md
@@ -4,5 +4,5 @@
 :hidden: true
 :maxdepth: 2
 
-api/aiida_quantumespresso_hp/index
+api/aiida_hubbard/index
 ```
diff --git a/docs/source/topics/calculations/hp.md b/docs/source/topics/calculations/hp.md
@@ -4,5 +4,5 @@
 
 ```{eval-rst}
 .. aiida-calcjob:: HpCalculation
-    :module: aiida_quantumespresso_hp.calculations.hp
+    :module: aiida_hubbard.calculations.hp
 ```
diff --git a/docs/source/topics/workflows/hp/base.md b/docs/source/topics/workflows/hp/base.md
@@ -4,5 +4,5 @@
 
 ```{eval-rst}
 .. aiida-workchain:: HpBaseWorkChain
-    :module: aiida_quantumespresso_hp.workflows.hp.base
+    :module: aiida_hubbard.workflows.hp.base
 ```
diff --git a/docs/source/topics/workflows/hp/main.md b/docs/source/topics/workflows/hp/main.md
@@ -4,5 +4,5 @@
 
 ```{eval-rst}
 .. aiida-workchain:: HpWorkChain
-    :module: aiida_quantumespresso_hp.workflows.hp.main
+    :module: aiida_hubbard.workflows.hp.main
 ```
diff --git a/docs/source/topics/workflows/hp/parallelize_atoms.md b/docs/source/topics/workflows/hp/parallelize_atoms.md
@@ -4,5 +4,5 @@
 
 ```{eval-rst}
 .. aiida-workchain:: HpParallelizeAtomsWorkChain
-    :module: aiida_quantumespresso_hp.workflows.hp.parallelize_atoms
+    :module: aiida_hubbard.workflows.hp.parallelize_atoms
 ```
diff --git a/docs/source/topics/workflows/hp/parallelize_qpoints.md b/docs/source/topics/workflows/hp/parallelize_qpoints.md
@@ -4,5 +4,5 @@
 
 ```{eval-rst}
 .. aiida-workchain:: HpParallelizeQpointsWorkChain
-    :module: aiida_quantumespresso_hp.workflows.hp.parallelize_qpoints
+    :module: aiida_hubbard.workflows.hp.parallelize_qpoints
 ```
diff --git a/docs/source/topics/workflows/hubbard.md b/docs/source/topics/workflows/hubbard.md
@@ -4,5 +4,5 @@
 
 ```{eval-rst}
 .. aiida-workchain:: SelfConsistentHubbardWorkChain
-    :module: aiida_quantumespresso_hp.workflows.hubbard
+    :module: aiida_hubbard.workflows.hubbard
 ```
diff --git a/docs/source/tutorials/index.md b/docs/source/tutorials/index.md
@@ -10,7 +10,7 @@ Before you get started, make sure that you have:
 - installed the SSSP pseudopotential family ([see instructions](installation-setup-pseudopotentials))
 :::
 
-In this section you will find some tutorials that you will guide you through how to use the aiida-quantumespresso-hp plugin, from **zero** to **hero**! We strongly recommend to start from the first one and work your way up with the other ones.
+In this section you will find some tutorials that you will guide you through how to use the aiida-hubbard plugin, from **zero** to **hero**! We strongly recommend to start from the first one and work your way up with the other ones.
 
 Go to one of the tutorials!
 

diff --git a/examples/example_sc_hubbard.py b/examples/example_sc_hubbard.py
@@ -7,7 +7,7 @@
 from aiida_quantumespresso.common.types import ElectronicType, SpinType  # RelaxType
 from aiida_quantumespresso.data.hubbard_structure import HubbardStructureData
 
-from aiida_quantumespresso_hp.workflows.hubbard import SelfConsistentHubbardWorkChain
+from aiida_hubbard.workflows.hubbard import SelfConsistentHubbardWorkChain
 
 load_profile()