Getting started

We show below a number of tutorials for the main CRYSTAL17 code that will guide you through submitting your calculations using AiiDA.

Note: these tutorials assume you already installed AiiDA and properly configured AiiDA and configured one CRYSTAL17 code. You can check the main AiiDA-core documentation for more information on how to perform these steps.


To install from conda (recommended):

>> conda install -c conda-forge aiida-crystal17
>> conda install -c bioconda chainmap==1.0.2

To install from pypi:

>> pip install aiida-crystal17

To install the development version:

>> git clone .
>> cd aiida-crystal17
>> pip install -e .  # also installs aiida, if missing (but not postgres)
#>> pip install -e .[pre-commit,testing] # install extras for more features
>> verdi quicksetup  # better to set up a new profile
>> verdi calculation plugins  # should now show your calclulation plugins

Then use verdi code setup with a crystal17. input plugin to set up an AiiDA code for that plugin.