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AiiDA plugin for running the CRYSTAL17 code

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aiida-crystal17

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

Documentation: https://readthedocs.org/projects/aiida-crystal17

Installation

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

Tests

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/

License

MIT

Contact

chrisj_sewell@hotmail.com

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