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 https://github.com/chrisjsewell/aiida-crystal17 . >> 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
verdi code setup with a
crystal17. input plugin
to set up an AiiDA code for that plugin.