screen19 0.213

Screening program for small-molecule single-crystal X-ray diffraction data

screen19

Screening program for small-molecule single-crystal X-ray diffraction data

Install as a user

To use screen19, you need to have a Python environment containing DIALS. Instructions for installing DIALS can be found here. You can then install screen19 with:

libtbx.pip install screen19

Install as a developer

If you want to develop screen19 then check out a local copy of the repository and install it with:

git clone [e-mail]:xia2/screen19.git
libtbx.pip install -e screen19

You then need to rebuild libtbx to get the screen19 dispatcher.

Changelog

Screen19 0.213 (2022-09-29)

Bugfixes

• Fix a case of screen19 failing when trying to refine the different possible Bravais settings of the found lattice. This was happening because screen19 was failing to filter out reflections with zero variance in the position of their observed centroids before performing the refinement. (#53)

• Fix broken help messages for screen19 and screen19.minimum_exposure. (#58)

Deprecations and Removals

• screen19 no longer supports DIALS 2.2 or Python 2.7. To install screen19, it is recommended that you start by installing DIALS version 3.4 or greater. (#52)

Misc

• #43, #44, #46, #48, #50, #51, #55

screen19 0.212 (2020-10-12)

Update screen19 to work with upstream API changes in python-procrunner version 2.1.x.

Misc

• #37, #38, #39, #40, #41

screen19 0.211 (2020-08-19)

Misc

• The way that dials.integrate code is called from screen19 has changed to accommodate code changes in DIALS.

  (#31)

screen19 0.210 (2020-06-26)

Bugfixes

• Add missing files to source release

screen19 0.209 (2020-06-25)

Bugfixes

• Some overly verbose log messages from the French-Wilson calculation are now suppressed by default. You can still see them, if you want to, by running screen19 in debug mode with:

  screen19 verbosity=1 <other arguments>

  (#30)

screen19 0.208 (2020-06-25)

Features

• screen19 now supports DIALS 3 and DIALS 2.2.

  DIALS is available here.

  • DIALS 3 is the latest major release and is actively supported. It is currently Python 3.6 only.

  • DIALS 2.2 is a long-term support release. It only receives bug fixes and support will be withdrawn at the end of 2020. It supports Python 2.7 and 3.6.

  • DIALS 1.14 is no longer under active development and screen19 support for it has been withdrawn. (#25)

Bugfixes

• Perform French-Wilson scaling on the integrated intensities before performing the Wilson plot analysis. This fixes screen19 failures for certain cases where the data consist of few reflections. (#29)