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 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
verdi code setup with a
crystal17. input plugin
to set up an AiiDA code for that plugin.
aiida-crystal17 is designed to call the
as supplied by CRYSTAL, and also can be found within the
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
if the global variable
export MOCK_CRY17_EXECUTABLES=true is set.