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aiida-quantumespresso-4.2.0
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مشاهده بیشترتوضیحات
The official AiiDA plugin for Quantum ESPRESSO
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | aiida-quantumespresso-4.2.0 |
| نام | aiida-quantumespresso |
| نسخه کتابخانه | 4.2.0 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | - |
| ایمیل نویسنده | The AiiDA team <developers@aiida.net> |
| آدرس صفحه اصلی | - |
| آدرس اینترنتی | https://pypi.org/project/aiida-quantumespresso/ |
| مجوز | - |
# `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
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 |
|-|-|-|-|
| `v4.0 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0] | [](https://pypi.org/project/aiida-quantumespresso) | ![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] |
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; H2020-INFRAEDI-2018-1, Grant No. 824143; HORIZON-EUROHPC-JU-2021-COE-1, Grant No. 101093324);
* the European Union's Horizon 2020 research and innovation programme (Grant No. 957189, [project BIG-MAP](https://www.big-map.eu), also part of the [BATTERY 2030+ initiative](https://battery2030.eu), Grant No. 957213);
* 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="250px" height="131px"/>
<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/BIG-MAP_logo.png" width="77px" height="107px"/>
<img src="https://raw.githubusercontent.com/aiidateam/aiida-quantumespresso/develop/docs/source/images/swissuniversities.png" width="300px" height="35px"/>
[AiiDA v4.0]: https://img.shields.io/badge/AiiDA->=2.0.0,<3.0.0-007ec6.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 v3.5]: 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 v3.4]: 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.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 v3.1]: https://img.shields.io/badge/AiiDA->=1.2.0,<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 v3.0]: https://img.shields.io/badge/AiiDA->=1.0.0,<1.1.0-007ec6.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 v2.0]: https://img.shields.io/badge/AiiDA->=0.12,<1.0.0-007ec6.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
[Python v3.6-v3.9]: https://img.shields.io/badge/python-3.6%20%7C%203.7%20%7C%203.8%20%7C%203.9-blue
[Python v3.6-v3.8]: https://img.shields.io/badge/python-3.6%20%7C%203.7%20%7C%203.8-blue
[Python v3.5-v3.8]: https://img.shields.io/badge/python-3.5%20%7C%203.6%20%7C%203.7%20%7C%203.8-blue
[Python v2.7-v3.8]: https://img.shields.io/badge/python-2.7%20%7C%203.5%20%7C%203.6%20%7C%203.7%20%7C%203.8-blue
[QE v6]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.0,<=6.7-007ec6.svg?logo=data:image/png;base64,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
[QE v6-7]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.0,<=7.0-007ec6.svg?logo=data:image/png;base64,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
[QE v6.6-7.1]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.6,<=7.1-007ec6.svg?logo=data:image/png;base64,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
نیازمندی
| مقدار | نام |
|---|---|
| - | aiida_core[atomic_tools]~=2.1 |
| - | aiida-pseudo~=1.0 |
| - | click~=8.0 |
| - | importlib_resources |
| - | jsonschema |
| - | numpy |
| - | packaging |
| - | qe-tools~=2.0 |
| - | xmlschema~=1.2,>=1.2.5 |
| - | sphinx~=4.1 |
| - | sphinx-copybutton~=0.5.0 |
| - | sphinx-book-theme~=0.3.2 |
| - | sphinx-click~=4.0 |
| - | sphinx-design~=0.0.13 |
| - | sphinxcontrib-details-directive~=0.1.0 |
| - | sphinx-autoapi |
| - | pre-commit~=2.17 |
| - | pylint~=2.12.2 |
| - | pylint-aiida~=0.1.1 |
| - | toml |
| - | pgtest~=1.3 |
| - | pytest~=6.0 |
| - | pytest-regressions~=2.3 |
زبان مورد نیاز
| مقدار | نام |
|---|---|
| >=3.8 | Python |
نحوه نصب
نصب پکیج whl aiida-quantumespresso-4.2.0:
pip install aiida-quantumespresso-4.2.0.whl
نصب پکیج tar.gz aiida-quantumespresso-4.2.0:
pip install aiida-quantumespresso-4.2.0.tar.gz