cmelab / cmeutils

Useful functions by and for the CME lab
GNU General Public License v3.0
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Add structure factor wrapper #62

Closed chrisjonesBSU closed 11 months ago

chrisjonesBSU commented 11 months ago

This PR adds a function that acts as a wrapper for freud's 1D structure factor objects. It basically follows the same structure/format as the gsd_rdf function.

codecov[bot] commented 11 months ago

Codecov Report

Merging #62 (406d7cc) into master (c200db4) will increase coverage by 0.18%. Report is 1 commits behind head on master. The diff coverage is 100.00%.

Additional details and impacted files [![Impacted file tree graph](https://app.codecov.io/gh/cmelab/cmeutils/pull/62/graphs/tree.svg?width=650&height=150&src=pr&token=WPJGJX23I7&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab)](https://app.codecov.io/gh/cmelab/cmeutils/pull/62?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) ```diff @@ Coverage Diff @@ ## master #62 +/- ## ========================================== + Coverage 95.95% 96.13% +0.18% ========================================== Files 8 8 Lines 642 672 +30 ========================================== + Hits 616 646 +30 Misses 26 26 ``` | [Files](https://app.codecov.io/gh/cmelab/cmeutils/pull/62?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) | Coverage Δ | | |---|---|---| | [cmeutils/gsd\_utils.py](https://app.codecov.io/gh/cmelab/cmeutils/pull/62?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-Y21ldXRpbHMvZ3NkX3V0aWxzLnB5) | `86.76% <100.00%> (+0.71%)` | :arrow_up: | | [cmeutils/structure.py](https://app.codecov.io/gh/cmelab/cmeutils/pull/62?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-Y21ldXRpbHMvc3RydWN0dXJlLnB5) | `100.00% <100.00%> (ø)` | |
chrisjonesBSU commented 11 months ago

Working on a function for diffraction patterns as well before we merge.