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 directly call the crystal binary executable. This is required to be available on the computer that the calculations are being run on.

Note, using the standard AiiDA schedulers, the calculations will run directly in the working directory, i.e. the files will not be copied to/from a temporary directory. If this is required, then the prepend_text and append_text features of the Code node should be utilised.

See also

AiiDA documentation: Setup a code

For test purposes, a mock_crystal17 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 crystal, if the global variable export MOCK_CRY17_EXECUTABLES=true is set.