Installation and Usage

There are a number of possible ways to install dials_data. From the simplest to the most involved these are:

As an end user

Quite simply: You do not need to install dials_data. It does not add any functionality to end users.

As a developer to run tests with dials_data

You may want to install dials_data so that you can run regression tests locally. Or you might say that continuous integration should take care of this. Both are valid opinions.

However you do not need to install dials_data from source. You can simply run:

pip install -U dials_data

or, in a cctbx/DIALS environment:

libtbx.pip install -U dials_data

This will install or update an existing installation of dials_data.

In a cctbx/DIALS environment you may have to do a round of libtbx.configure or make reconf to enable the dials_data command line utilities. In a normal Python environment this is not required.

You can then run your tests as usual using:


although, depending on the configuration of the code under test, you probably need to run it as:

pytest --regression

to actually enable those tests depending on files from dials_data.

As a developer to write tests with dials_data

Install dials_data using pip as above.

If your test is written in pytest and you use the fixture provided by dials_data then you can use regression datasets in your test by adding the dials_data fixture to your test, ie:

def test_accessing_a_dataset(dials_data):
    location = dials_data("x4wide")

The fixture/variable dials_data in the test is a instance, which can be called with the name of the dataset you want to access (here: x4wide). If the files are not present on the machine then they will be downloaded. If either the download fails or --regression is not specified then the test is skipped.

The return value (location) is a py.path.local object pointing to the directory containing the requested dataset.

You can see a list of all available datasets by running: list

or by going through the dataset definition files in the repository.

If you want the tests on your project to be runnable even when dials_data is not installed in the environment you could add a dummy fixture to your, for example:

import pytest
    import dials_data as _  # noqa: F401
except ImportError:
    def dials_data():
        pytest.skip("Test requires python package dials_data")

As a developer who wants to add files to dials_data

Follow the steps in Contributing to install dials_data into a virtual environment.

You can install dials_data using pip as above unless you want to immediately use your dataset definition in tests without waiting for your pull request to be accepted. In this case you can follow the instructions in the next step.

As a developer who wants to extend dials_data

Have a look at the Contributing page.

Install your own fork of dials_data by running:

pip install -e path/to/fork

in a cctbx/DIALS environment use libtbx.pip respectively, followed by a round of libtbx.configure or make reconf.

If you made substantial changes or updated your source copy you may also have to run:

python develop

or in a cctbx/DIALS environment:

libtbx.python develop

followed by a round of libtbx.configure or make reconf. This will update your python package index and install/update any dials_data dependencies if necessary.

To switch back from using your checked out version to the ‘official’ version of dials_data you can uninstall it with:

pip uninstall dials_data # or
libtbx.pip uninstall dials_data

and then reinstall it following the instructions at the top of this page.

Where are the regression datasets stored?

In order of evaluation:

  • If the environment variable DIALS_DATA is set and exists or can be created then use that location.
  • If the file path /dls/science/groups/scisoft/DIALS/dials_data exists and is readable then use this location. This is a shared directory specific to Diamond Light Source.
  • If the environment variable LIBTBX_BUILD is set and the directory dials_data exists or can be created underneath that location then use that.
  • Use ~/.cache/dials_data if it exists or can be created.
  • Otherwise dials_data will fail with a RuntimeError.