The official AiiDA plugin for cod-tools
This is the official AiiDA plugin for cod-tools.
The following table shows which versions of
aiida-codtools are compatible with which versions of AiiDA and Python.
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
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
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
cif-filter is the label of the code that you have configured and
10 is the pk of a
These will most likely be different for your database, so change them accordingly.
The documentation for this package can be found on readthedocs.
This work is supported in part by the swissuniversities P-5 project "Materials Cloud".
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