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The Official AiiDA plugin for the cod-tools package.

Project description

aiida-codtools

PyPI version PyPI pyversions Build Status Docs status

This is the official AiiDA plugin for 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 PyPI pyversions
v2.2.0 < v3.0.0 Compatibility for v2.2 PyPI pyversions
v2.1.0 < v2.2.0 Compatibility for v2.1 PyPI pyversions
v2.0.0 < v2.1.0 Compatibility for v2.0 PyPI pyversions
v1.0.0 < v2.0.0 Compatibility for v1.0 PyPI pyversions

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.

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.

Acknowledgements

This work is supported in part by the swissuniversities P-5 project "Materials Cloud".

swissuniversities

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