The official AiiDA plugin for cod-tools
Project description
aiida-codtools
This is the official AiiDA plugin for cod-tools
Compatibility
The aiida-codtools
plugin has the following compatibility with aiida-core
:
aiida-codtools>=2.0.0
is compatible withaiida-core>=1.0.0
aiida-codtools<2.0.0
is compatible withaiida-core<1.0.0
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.
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