Skip to main content

AiiDA plugin for running the CRYSTAL17 code

Project description

Build Status Coverage Status Docs status PyPI Anaconda-Server Badge


AiiDA plugin for running the CRYSTAL17 code. The code is principally tested against CRYSTAL17, but the output parsing has also been tested against CRYSTAL14.



To install from Conda (recommended)::

>> conda install -c conda-forge aiida-crystal17

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  # set up a new profile
>> verdi calculation plugins  # should now show the calclulation plugins (with prefix crystal17.)


The following will discover and run all unit test:

>> pip install -e .[testing]
>> reentry scan -r aiida
>> pytest -v

To omit tests which call runcry17:

>> pytest -v -m "not process_execution"

or alternatively to call the mock_runcry17 executable, first set the global environmental variable:

>> export MOCK_EXECUTABLES=true

Development and Testing Notes

The original plugin template was created from the aiida-plugin-cutter .

Coding Style Requirements

The code style is tested using prospector, with the configuration set in .prospector.yaml, and yapf.

Installing with aiida-crystal17[pre-commit] makes the pre-commit package available, which will ensure these tests are passed by reformatting the code and testing for lint errors before submitting a commit. It can be setup by:

>> cd aiida-crystal17
>> pre-commit install

Optionally you can run yapf and prospector separately:

>> yapf -r -i .  # recrusively find and format files in-place
>> prospector 

Editors like PyCharm also have automatic code reformat utilities, which should adhere to this standard.

Testing against mock CRYSTAL17 executables

Because CRYSTAL17 is a licensed software, it is not possible to source a copy of the executable on Travis CI. Therefore, a mock executable (mock_runcry17) has been created for testing purposes (which also speeds up test runs).

This executable computes the md5 hash of the supplied input file and tries to match it against a dictionary of precomputed hashes. If found, the executable will write the matching output (from test/output_files) to stdout.

To use this mock executable when running tests, set the global variable MOCK_CRY17_EXECUTABLES=true.

Setting up CRYSTAL17 locally

To set up local version of CRYSTAL17 on a mac (after downloading a copy from the distributor), I had to:

  1. Remove the quarantine from the executable permissions:

    xattr -c crystal 
    xattr -c properties
  2. Create versions of the lapack/blas libraries in the expected folders:

    sudo port install lapack
    sudo cp /opt/local/lib/lapack/liblapack.3.dylib /usr/local/opt/lapack/lib/liblapack.3.dylib
    sudo cp /opt/local/lib/lapack/libblas.3.dylib /usr/local/opt/lapack/lib/libblas.3.dylib
  3. Define environmental variables in ~/.bashrc, as detailed in cry17_scripts/cry17.bashrc

  4. Copy or symlink the cry17_scripts/runcry17 script into /usr/local/bin/




Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

aiida-crystal17-0.9.0b5.tar.gz (1.2 MB view hashes)

Uploaded source

Built Distribution

aiida_crystal17-0.9.0b5-py3-none-any.whl (1.3 MB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page