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.

Installation

PyPI Conda

To install from Conda (recommended):

>> conda install -c conda-forge aiida-crystal17 aiida-core.services

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

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

CRYSTAL17 Executable

aiida-crystal17 is designed to call the runcry17 executable, as supplied by CRYSTAL, and also can be found within the aiida-crystal17 repository. This is required to be available on the computer that the calculations are being run on.

For test purposes, a mock_runcry17 executable is installed with aiida-crystal17, that will return pre-computed output files, if parsed specific test input files. When running the test suite, this executable will be used in place of runcry17, if the global variable export MOCK_CRY17_EXECUTABLES=true is set.