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

Project description

screen19

PyPI release Build status Supported Python versions Code style: black Language grade: Python Total alerts

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 git@github.com:xia2/screen19.git
libtbx.pip install -e screen19

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

Changelog

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 It only receives bug fixes and support will be withdrawn at the end of 2020.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    • DIALS 1.14 is no longer under active development and screen19 support for it has been withdrawn.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)

Project details


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