Huw Jenkins
Huw Jenkins
I have reproduced #700 but have narrowed this down to a specific option and can reproduce with the tutorial dataset. RELION version: 4.0-beta-2-commit-9b23e5 OS: Ubuntu 20.04.4 LTS GCC: 10.2.0 CUDA:...
Hi, I see the following message printed to stderr when training. `RuntimeWarning: overflow encountered in exp`. This is reproducible with Topaz 0.2.4 on the test dataset. Using `numpy.seterr` identifies this...
If I follow the steps in the small molecule tutorial data and then scale the integrated intensities in P1: ``` dials.scale integrated.{expt,refl} output.experiments=default_P1.expt output.reflections=default_P1.refl ``` `dials.scale` reports it will use...
e.g. change space group from P222 to P212121: `dials.show scaled.expt |egrep "Unit|Space"` ``` Unit cell: 5.417(18), 10.72(4), 21.66(7), 90.0, 90.0, 90.0 Space group: P 2 2 2 ``` `dials.reindex scaled.{expt,refl}...
Unaware of the work by @dagewa in #1692 I was also looking at integration when the background is overall negative (as often happens on Ceta-(D) cameras. To investigate I looked...
This is not related to #2245. In parts of the `dials.scale` logfile and the html report datasets are numbered by enumerating lists - e.g: https://github.com/dials/dials/blob/9e850a43678c87f1da4a61d8b5a93eb4b93b4b09/src/dials/algorithms/scaling/active_parameter_managers.py#L143-L152 This results in behaviour such...
harmless(?). Due to: https://github.com/pemsley/coot/blob/07fe2c3fd6389a7966a4bdb556566f8f7389cabc/src/Makefile.am#L214
even for no new feature support `CTFFIIND4` -> `CTFFIND5` is not a drop in replacement: it needs an extra `no` in the script that RELION writes. I'm sure RELION team...
DIALS v3-11-2 refuses to install on my M1 Mac. v3-11-1 worked fine. The issue is in libtx so reporting here. In this version `os.uname()` here: https://github.com/cctbx/cctbx_project/blob/0caf7ea69b90f7fd3f6fa5374ed2aaf3c806fb58/libtbx/auto_build/installer_utils.py#L176 returns: ``` posix.uname_result(sysname='Darwin', nodename='xxx.xxx',...
As discussed in #2608 This PR adds the option to specify the composition of the asymmetric unit when using `format=shelx` in `dials.export`. This will allow the `.ins` file written to...