Skip to content
New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

ENH: Add a workflow for computing Debye scattering #263

Merged
merged 2 commits into from
Jan 27, 2022
Merged

Conversation

BvB93
Copy link
Member

@BvB93 BvB93 commented Jan 27, 2022

This PR adds a method for computing reciprocal X-ray diffraction patterns using the Debye scattering equation.

Examples

from FOX import MultiMolecule

mol: MultiMolecule
scattering_df = MultiMolecule.init_debye_scattering(half_angle=..., wavelength=...)

@BvB93 BvB93 added the enhancement New feature or request label Jan 27, 2022
@BvB93 BvB93 added this to the 0.10.2 milestone Jan 27, 2022
1.17 is the first version that made `np.errstate` usable as a decorator
@codecov
Copy link

codecov bot commented Jan 27, 2022

Codecov Report

Merging #263 (ccf21fd) into master (4a655ba) will decrease coverage by 0.02%.
The diff coverage is 76.74%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #263      +/-   ##
==========================================
- Coverage   75.35%   75.32%   -0.03%     
==========================================
  Files          65       66       +1     
  Lines        6959     7044      +85     
  Branches     1339     1351      +12     
==========================================
+ Hits         5244     5306      +62     
- Misses       1381     1401      +20     
- Partials      334      337       +3     
Impacted Files Coverage Δ
FOX/functions/debye.py 62.96% <62.96%> (ø)
FOX/classes/multi_mol.py 73.46% <100.00%> (+1.02%) ⬆️
FOX/armc/armc_pt.py 85.12% <0.00%> (-2.48%) ⬇️

Continue to review full report at Codecov.

Legend - Click here to learn more
Δ = absolute <relative> (impact), ø = not affected, ? = missing data
Powered by Codecov. Last update 4a655ba...ccf21fd. Read the comment docs.

@BvB93 BvB93 merged commit da02694 into master Jan 27, 2022
@BvB93 BvB93 deleted the scattering branch January 27, 2022 15:41
# for free to join this conversation on GitHub. Already have an account? # to comment
Labels
enhancement New feature or request
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant