--- myst: substitutions: aiidapseudo: '[`aiida-pseudo`](https://aiida-pseudo.readthedocs.io/en/latest/)' pip: '[`pip`](https://pip.pypa.io/en/stable/index.html)' PyPI: '[PyPI](https://pypi.org/)' --- (installation)= # Installation The Python package can be installed from the Python Package index {{ PyPI }}: ```console $ pip install aiida-quantumespresso ``` Once the installation is complete, set up a fresh AiiDA profile if you don't have one yet: ```console $ verdi presto ``` ```{important} Make sure you have a compatible version of Python and Quantum ESPRESSO! You can find more details in the [compatibility section](compatibility). ``` (installation-setup-code)= ## Basic setup ### Codes To run a Quantum ESPRESSO (QE) code, it should first be set up in AiiDA. This can be done easily for multiple codes with the `aiida-quantumespresso` command line interface (CLI). The command below will set up an AiiDA `Code` for several QE binaries on the computer where AiiDA is running (`localhost`): ```console $ aiida-quantumespresso setup codes localhost pw.x projwfc.x dos.x ``` :::{important} The command will look for the executables in your `PATH` using the `which` UNIX command. This can fail, or you may wish to specify a different executable. In this case, have a look at the dropdown below. ::::{dropdown} Troubleshooting You can find out the absolute path to e.g. the first `pw.x` executable in the `PATH` using: ```console which pw.x ``` If this returns nothing or a Quantum ESPRESSO version you don't want to run, you have a few options: 1. Perhaps you have to set the `PATH`, activate a conda environment, or load a module? You can specify the `--prepend-text` as a command-line option, or run in interactive mode with `-i`: ```console $ aiida-quantumespresso setup codes -i localhost pw.x projwfc.x dos.x ``` 2. Pass the directory of the correct absolute path as the filepath executable: ```console $ aiida-quantumespresso setup codes --directory /path/to/bin localhost pw.x projwfc.x dos.x ``` :::: ::: For more detailed information, please refer to the AiiDA documentation [on setting up codes](https://aiida.readthedocs.io/projects/aiida-core/en/latest/howto/run_codes.html#how-to-setup-a-code). (installation-setup-pseudopotentials)= ### Pseudo potentials Many Quantum ESPRESSO codes require pseudo potentials. The simplest way of installing these is through the {{ aiidapseudo }} plugin package, which is installed as a dependency of `aiida-quantumespresso`. At a minimum, at least one pseudo potential family should be installed. We recommend using the [Standard Solid-State Pseudopotentials (SSSP)](https://www.materialscloud.org/discover/sssp/table/efficiency) v1.3 with the PBEsol functional: ```console $ aiida-pseudo install sssp -v 1.3 -x PBEsol ``` This is also the default used by our protocols. For more detailed information on installing other pseudo potential families, please refer to the documentation of {{ aiidapseudo }}. ::::{grid} 1 1 1 1 :gutter: 3 :::{grid-item-card} ✅ All done! :text-align: center :shadow: md The next step is to go to the quick start tutorial to learn the basics of using the package. +++ ```{button-ref} quick_start :ref-type: doc :click-parent: :expand: :color: primary :outline: To the quick start tutorial ``` ::: :::: ## Advanced ### CLI tab-completion To enable tab-completion for the command line interface (CLI), execute the following shell command (depending on the shell): ::::{tab-set} :::{tab-item} bash ```console $ eval "$(_AIIDA_QUANTUMESPRESSO_COMPLETE=bash_source aiida-quantumespresso)" ``` ::: :::{tab-item} zsh ```console $ eval "$(_AIIDA_QUANTUMESPRESSO_COMPLETE=zsh_source aiida-quantumespresso)" ``` ::: :::{tab-item} fish ```console $ eval (env _AIIDA_QUANTUMESPRESSO_COMPLETE=fish_source aiida-quantumespresso) ``` ::: :::: Place this command in your shell or virtual environment activation script to automatically enable tab completion when opening a new shell or activating an environment. This file is shell specific, but likely one of the following: - the startup file of your shell (`.bashrc`, `.zsh`, ...), if AiiDA is installed system-wide - the [activators](https://virtualenv.pypa.io/en/latest/user_guide.html#activators) of your virtual environment - a [startup file](https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html#saving-environment-variables) for your conda environment :::{important} After having added the line to the start up script, make sure to restart the terminal or source the script for the changes to take effect. ::: (compatibility)= ## Compatibility with other codes Below you can find which versions of AiiDA (i.e. `aiida-core`), Python and Quantum ESPRESSO the releases of `aiida-quantumespresso` are compatible with. The table assumes the user always install the latest patch release of the specified minor version, which is recommended. ```{admonition} Release Policy Starting from `aiida-quantumespresso` v4.0, the last three minor versions of Quantum ESPRESSO are supported. Older versions are supported up to a maximum of two years. ``` | Plugin | AiiDA | Python | Quantum ESPRESSO | |-|-|-|-| | `>= v5.0` | ![Compatibility for v5.0][AiiDA v5.0] | [![PyPI pyversions][Python v3.10-v3.14]](https://pypi.org/project/aiida-quantumespresso/5.0.0/) | ![Quantum ESPRESSO compatibility][QE v6.6-7.5] | | `v4.16 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0-pydantic2] | [![PyPI pyversions][Python v3.10-v3.14]](https://pypi.org/project/aiida-quantumespresso/4.16.0/) | ![Quantum ESPRESSO compatibility][QE v6.6-7.5] | | `v4.11 < v4.16` | ![Compatibility for v4.0][AiiDA v4.0-pydantic2] | [![PyPI pyversions][Python v3.9-v3.12]](https://pypi.org/project/aiida-quantumespresso/4.11.0/) | ![Quantum ESPRESSO compatibility][QE v6.6-7.4.1] | | `v4.8 < v4.11` | ![Compatibility for v4.0][AiiDA v4.0-pydantic2] | [![PyPI pyversions][Python v3.9-v3.12]](https://pypi.org/project/aiida-quantumespresso/4.8.0/) | ![Quantum ESPRESSO compatibility][QE v6.6-7.4] | | `v4.5 < v4.8` | ![Compatibility for v4.0][AiiDA v4.0-pydantic2] | [![PyPI pyversions][Python v3.8-v3.11]](https://pypi.org/project/aiida-quantumespresso/4.5.0/) | ![Quantum ESPRESSO compatibility][QE v6.6-7.3] | | `v4.3 < v4.5` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions][Python v3.8-v3.11]](https://pypi.org/project/aiida-quantumespresso/4.3.0/) | ![Quantum ESPRESSO compatibility][QE v6.6-7.3] | | `v4.0 < v4.3` | ![Compatibility for v4.0][AiiDA v4.0] | [![PyPI pyversions][Python v3.8-v3.11]](https://pypi.org/project/aiida-quantumespresso/4.0.0/) | ![Quantum ESPRESSO compatibility][QE v6.6-7.1] | | `v3.5 < v4.0` | ![Compatibility for v3.5][AiiDA v3.5] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.5.2/) | ![Quantum ESPRESSO compatibility][QE v6-7] | | `v3.4 < v3.5` | ![Compatibility for v3.4][AiiDA v3.4] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.4.2/) | ![Quantum ESPRESSO compatibility][QE v6] | | `v3.3 < v3.4` | ![Compatibility for v3.3][AiiDA v3.3] | [![PyPI pyversions][Python v3.6-v3.8]](https://pypi.org/project/aiida-quantumespresso/3.3.1/) | ![Quantum ESPRESSO compatibility][QE v6] | | `v3.1 < v3.3` | ![Compatibility for v3.1][AiiDA v3.1] | [![PyPI pyversions][Python v3.5-v3.8]](https://pypi.org/project/aiida-quantumespresso/3.2.1/) | ![Quantum ESPRESSO compatibility][QE v6] | | `v3.0 < v3.1` | ![Compatibility for v3.0][AiiDA v3.0] | [![PyPI pyversions][Python v2.7-v3.8]](https://pypi.org/project/aiida-quantumespresso/3.0.0/) | ![Quantum ESPRESSO compatibility][QE v6] | | `v2.0 < v3.0` | ![Compatibility for v2.0][AiiDA v2.0] | [![PyPI pyversions][Python v2.7-v3.8]](https://pypi.org/project/aiida-quantumespresso/2.1.0/) | ![Quantum ESPRESSO compatibility][QE v6] | [AiiDA v5.0]: 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[AiiDA v4.0-pydantic2]: 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[AiiDA v4.0]: 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[AiiDA v3.5]: 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[AiiDA v3.4]: 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[AiiDA v3.3]: 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[AiiDA v3.1]: 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[AiiDA v3.0]: 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[AiiDA v2.0]: 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[QE v6-7]: 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[QE v6.6-7.1]: 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[QE v6.6-7.3]: 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[QE v6.6-7.4]: 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[QE v6.6-7.4.1]: 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[QE v6.6-7.5]: 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