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 git@github.com:xia2/screen19.git libtbx.pip install -e screen19
You then need to rebuild libtbx to get the screen19 dispatcher.
Changelog
Screen19 0.213 (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
screen19 0.212 (2020-10-12)
Update screen19 to work with upstream API changes in python-procrunner version 2.1.x.
Misc
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 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 It only receives bug fixes and support will be withdrawn at the end of 2020.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DIALS 1.14 is no longer under active development and screen19 support for it has been withdrawn.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)
2 maintainers
Release files for screen19 0.213
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| screen19-0.213.tar.gz | 26.9 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| screen19-0.213-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 51.8 kB
Release files / screen19-0.213.tar.gz
| Download URL | screen19-0.213.tar.gz |
|---|---|
| Size | 26.9 kB |
| Tags | Source |
|
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Release files / screen19-0.213-py3-none-any.whl
| Download URL | screen19-0.213-py3-none-any.whl |
|---|---|
| Size | 24.9 kB |
| Tags | Python 3 |
|
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No |
| Uploaded via |
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