aiida-codtools


Nameaiida-codtools JSON
Version 3.1.0 PyPI version JSON
download
home_pageNone
SummaryThe Official AiiDA plugin for the cod-tools package.
upload_time2023-02-02 08:21:59
maintainerNone
docs_urlNone
authorNone
requires_python>=3.8
licenseNone
keywords aiida workflows
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage No coveralls. 
            # `aiida-codtools`
[![PyPI version](https://badge.fury.io/py/aiida-codtools.svg)](https://badge.fury.io/py/aiida-codtools)
[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools.svg)](https://pypi.python.org/pypi/aiida-codtools)
[![Build Status](https://github.com/aiidateam/aiida-codtools/workflows/aiida-codtools/badge.svg)](https://github.com/aiidateam/aiida-codtools/actions)
[![Docs status](https://readthedocs.org/projects/aiida-codtools/badge)](http://aiida-codtools.readthedocs.io/)

This is the official AiiDA plugin for [cod-tools](http://wiki.crystallography.net/cod-tools/).

## Compatibility matrix

The following table shows which versions of `aiida-codtools` are compatible with which versions of AiiDA and Python.

| Plugin | AiiDA | Python |
|-|-|-|
| `v3.0.0 < v4.0.0` | ![Compatibility for v3.0][AiiDA v2.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/3.0.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |
| `v2.2.0 < v3.0.0` | ![Compatibility for v2.2][AiiDA v1.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/2.2.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |
| `v2.1.0 < v2.2.0` | ![Compatibility for v2.1][AiiDA v1.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/2.1.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |
| `v2.0.0 < v2.1.0` | ![Compatibility for v2.0][AiiDA v1.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/2.0.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |
| `v1.0.0 < v2.0.0` | ![Compatibility for v1.0][AiiDA v1.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/1.0.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |


## Installation
To install from PyPi, simply execute:

    pip install aiida-codtools

or when installing from source:

    git clone https://github.com/aiidateam/aiida-codtools
    pip install aiida-codtools

## Get started
In order to use `aiida-codtools`, after installing the package, `aiida-core` needs to be setup and configured.
For instructions please follow the documentation of [`aiida-core`](https://aiida-core.readthedocs.io/en/latest/).

The package provides a command line script `aiida-codtools` that comes with some useful commands, such as launching calculation or imports CIF files.
Call the command with the `--help` flag to display its usage:

    Usage: aiida-codtools [OPTIONS] COMMAND [ARGS]...

      CLI for the `aiida-codtools` plugin.

    Options:
      -p, --profile PROFILE  Execute the command for this profile instead of the default profile.
      -h, --help             Show this message and exit.

    Commands:
      calculation  Commands to launch and interact with calculations.
      data         Commands to import, create and inspect data nodes.
      workflow     Commands to launch and interact with workflows.

Each sub command can have multiple other sub commands.
To enable tab completion, add the following line to your shell activation script:

    eval "$(_AIIDA_CODTOOLS_COMPLETE=source aiida-codtools)"

To import 10 random CIF files from the COD database, for example, you can do the following:

    verdi group create cod_cif_raw
    aiida-codtools data cif import -d cod -G cod_cif_raw -M 10

After you have configured a computer and a code, you can also easily launch a `cod-tools` calculation through AiiDA:

    aiida-codtools calculation launch cod-tools -X cif-filter -N 10

Here `cif-filter` is the label of the code that you have configured and `10` is the pk of a `CifData` node.
These will most likely be different for your database, so change them accordingly.


## Documentation
The documentation for this package can be found on [readthedocs](http://aiida-codtools.readthedocs.io/en/latest/).


## Acknowledgements
This work is supported in part by the [swissuniversities P-5 project "Materials Cloud"](https://www.materialscloud.org/swissuniversities).

![swissuniversities](docs/source/images/swissuniversities.png)

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[AiiDA v1.x]: https://img.shields.io/badge/AiiDA->=1.0,<2.0-007ec6.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

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    "requires_python": ">=3.8",
    "maintainer_email": null,
    "keywords": "aiida,workflows",
    "author": null,
    "author_email": "The AiiDA team <developers@aiida.net>",
    "download_url": "https://files.pythonhosted.org/packages/eb/d1/226f6dc2d08940e082541577dcd5a6e4ee7fc0eddc7aba296f4e499222bf/aiida-codtools-3.1.0.tar.gz",
    "platform": null,
    "description": "# `aiida-codtools`\n[![PyPI version](https://badge.fury.io/py/aiida-codtools.svg)](https://badge.fury.io/py/aiida-codtools)\n[![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools.svg)](https://pypi.python.org/pypi/aiida-codtools)\n[![Build Status](https://github.com/aiidateam/aiida-codtools/workflows/aiida-codtools/badge.svg)](https://github.com/aiidateam/aiida-codtools/actions)\n[![Docs status](https://readthedocs.org/projects/aiida-codtools/badge)](http://aiida-codtools.readthedocs.io/)\n\nThis is the official AiiDA plugin for [cod-tools](http://wiki.crystallography.net/cod-tools/).\n\n## Compatibility matrix\n\nThe following table shows which versions of `aiida-codtools` are compatible with which versions of AiiDA and Python.\n\n| Plugin | AiiDA | Python |\n|-|-|-|\n| `v3.0.0 < v4.0.0` | ![Compatibility for v3.0][AiiDA v2.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/3.0.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |\n| `v2.2.0 < v3.0.0` | ![Compatibility for v2.2][AiiDA v1.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/2.2.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |\n| `v2.1.0 < v2.2.0` | ![Compatibility for v2.1][AiiDA v1.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/2.1.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |\n| `v2.0.0 < v2.1.0` | ![Compatibility for v2.0][AiiDA v1.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/2.0.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |\n| `v1.0.0 < v2.0.0` | ![Compatibility for v1.0][AiiDA v1.x] |  [![PyPI pyversions](https://img.shields.io/pypi/pyversions/aiida-codtools/1.0.0.svg)](https://pypi.python.org/pypi/aiida-codtools/) |\n\n\n## Installation\nTo install from PyPi, simply execute:\n\n    pip install aiida-codtools\n\nor when installing from source:\n\n    git clone https://github.com/aiidateam/aiida-codtools\n    pip install aiida-codtools\n\n## Get started\nIn order to use `aiida-codtools`, after installing the package, `aiida-core` needs to be setup and configured.\nFor instructions please follow the documentation of [`aiida-core`](https://aiida-core.readthedocs.io/en/latest/).\n\nThe package provides a command line script `aiida-codtools` that comes with some useful commands, such as launching calculation or imports CIF files.\nCall the command with the `--help` flag to display its usage:\n\n    Usage: aiida-codtools [OPTIONS] COMMAND [ARGS]...\n\n      CLI for the `aiida-codtools` plugin.\n\n    Options:\n      -p, --profile PROFILE  Execute the command for this profile instead of the default profile.\n      -h, --help             Show this message and exit.\n\n    Commands:\n      calculation  Commands to launch and interact with calculations.\n      data         Commands to import, create and inspect data nodes.\n      workflow     Commands to launch and interact with workflows.\n\nEach sub command can have multiple other sub commands.\nTo enable tab completion, add the following line to your shell activation script:\n\n    eval \"$(_AIIDA_CODTOOLS_COMPLETE=source aiida-codtools)\"\n\nTo import 10 random CIF files from the COD database, for example, you can do the following:\n\n    verdi group create cod_cif_raw\n    aiida-codtools data cif import -d cod -G cod_cif_raw -M 10\n\nAfter you have configured a computer and a code, you can also easily launch a `cod-tools` calculation through AiiDA:\n\n    aiida-codtools calculation launch cod-tools -X cif-filter -N 10\n\nHere `cif-filter` is the label of the code that you have configured and `10` is the pk of a `CifData` node.\nThese will most likely be different for your database, so change them accordingly.\n\n\n## Documentation\nThe documentation for this package can be found on [readthedocs](http://aiida-codtools.readthedocs.io/en/latest/).\n\n\n## Acknowledgements\nThis work is supported in part by the [swissuniversities P-5 project \"Materials Cloud\"](https://www.materialscloud.org/swissuniversities).\n\n![swissuniversities](docs/source/images/swissuniversities.png)\n\n[AiiDA v2.x]: 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