search

cctbx / cctbx_project

Computational Crystallography Toolbox
https://cci.lbl.gov/docs/cctbx
Other
218 stars 116 forks source link

Dispersion #850

Closed vganapati closed 1 year ago

vganapati commented 1 year ago

Added dispersion subdirectory to cctbx_project/cctbx to restrain f' and f" by the Kramers-Kronig relations (also known as the Hilbert transform). Modified .yml files as necessary for a successful build. Patches applied to diffBragg.cpp and merge.py, but these can be removed if necessary.

nksauter commented 1 year ago

Some comments 1) When the time comes please do a squash merge. We certainly do not want this many commit messages in the log. 2) IMPORTANT please remove the patch to simtbx/diffBragg/src/diffBragg.cpp. It has not been reviewed and is not currently in its final intended form! 3) IMPORTANT please remove the patch to xfel/merging/command_line/merge.py. It has not been reviewed and does not currently support all the intended use cases.

vganapati commented 1 year ago

Thanks @nksauter I've removed the patches and will squash merge when ready.

phyy-nx commented 1 year ago

Hm, I just did and they all got auto-canceled. Not sure why. Also pinging @bkpoon :)