Python库 | aiida_quantumespresso-3.5.1.tar.gz

# `aiida-quantumespresso` [](https://badge.fury.io/py/aiida-quantumespresso) [](https://pypi.python.org/pypi/aiida-quantumespresso) [](https://github.com/aiidateam/aiida-quantumespresso/actions) [](http://aiida-quantumespresso.readthedocs.io/) This is the official AiiDA plugin for [Quantum ESPRESSO](https://www.quantum-espresso.org/). ## Compatibility matrix | Plugin | AiiDA | Python | Quantum ESPRESSO | |-|-|-|-| | `v3.4.0 < v4.0.0` | ![Compatibility for v3.4][AiiDA v3.4] | [](https://pypi.org/project/aiida-quantumespresso.svg) | ![Quantum ESPRESSO compatibility][QE v6] | | `v3.3.0 < v3.4.0` | ![Compatibility for v3.3][AiiDA v3.3] | [](https://pypi.org/project/aiida-quantumespresso.svg) | ![Quantum ESPRESSO compatibility][QE v6] | | `v3.1.0 < v3.3.0` | ![Compatibility for v3.1][AiiDA v3.1] | | ![Quantum ESPRESSO compatibility][QE v6] | | `v3.0.0 < v3.1.0` | ![Compatibility for v3.0][AiiDA v3.0] | | ![Quantum ESPRESSO compatibility][QE v6] | | `v2.0.0 < v3.0.0` | ![Compatibility for v2.0][AiiDA v2.0] | | ![Quantum ESPRESSO compatibility][QE v6] | Starting from `aiida-quantumespresso==4.0`, the last three minor versions of Quantum ESPRESSO are supported. Older versions are supported up to a maximum of two years. ## Installation To install from PyPI, simply execute: pip install aiida-quantumespresso or when installing from source: git clone https://github.com/aiidateam/aiida-quantumespresso pip install aiida-quantumespresso ## Command line interface tool The plugin comes with a builtin CLI tool: `aiida-quantumespresso`. This tool is built using the `click` library and supports tab-completion. To enable it, add the following to your shell loading script, e.g. the `.bashrc` or virtual environment activate script: eval "$(_AIIDA_QUANTUMESPRESSO_COMPLETE=source aiida-quantumespresso)" The tool comes with various sub commands, for example to quickly launch some calculations and workchains For example, to launch a test `PwCalculation` you can run the following command: aiida-quantumespresso calculation launch pw -X pw-v6.1 -F SSSP/1.1/PBE/efficiency Note that this requires the code `pw-v6.1` and pseudopotential family `SSSP/1.1/PBE/efficiency` to be configured. See the pseudopotentials section on how to install them easily. Each command has a fully documented command line interface, which can be printed to screen with the help flag: aiida-quantumespresso calculation launch ph --help which should print something like the following: Usage: aiida-quantumespresso calculation launch ph [OPTIONS] Run a PhCalculation. Options: -X, --code CODE A single code identified by its ID, UUID or label. [required] -C, --calculation CALCULATION A single calculation identified by its ID or UUID. [required] -k, --kpoints-mesh INTEGER... The number of points in the kpoint mesh along each basis vector. [default: 1, 1, 1] -m, --max-num-machines INTEGER The maximum number of machines (nodes) to use for the calculations. [default: 1] -w, --max-wallclock-seconds INTEGER the maximum wallclock time in seconds to set for the calculations. [default: 1800] -i, --with-mpi Run the calculations with MPI enabled. [default: False] -d, --daemon Submit the process to the daemon instead of running it locally. [default: False] -h, --help Show this message and exit. ## 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. ## License The `aiida-quantumespresso` plugin package is released under the MIT license. See the `LICENSE.txt` file for more details. ## Acknowlegements We acknowledge support from: * the [NCCR MARVEL](http://nccr-marvel.ch/) funded by the Swiss National Science Foundation; * the EU Centre of Excellence "[MaX – Materials Design at the Exascale](http://www.max-centre.eu/)" (Horizon 2020 EINFRA-5, Grant No. 676598); * the [swissuniversities P-5 project "Materials Cloud"](https://www.materialscloud.org/swissuniversities). <img src="https://raw.githubusercontent.com/aiidateam/aiida-quantumespresso/develop/docs/source/images/MARVEL.png" width="300px" height="157px"/> <img src="https://raw.githubusercontent.com/aiidateam/aiida-quantumespresso/develop/docs/source/images/MaX.png" width="300px" height="84px"/> <img src="https://raw.githubusercontent.com/aiidateam/aiida-quantumespresso/develop/docs/source/images/swissuniversities.png" width="300px" height="35px"/> [AiiDA v3.4]: https://img.shields.io/badge/AiiDA-=1.4.4,<2.0.0-007ec6.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 [AiiDA v3.3]: https://img.shields.i