brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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Partial derivatives, gradients, directional derivatives #173

Closed brainandforce closed 1 year ago

brainandforce commented 1 year ago

This should make it significantly easier to calculate these quantities when needed in other packages.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 64.70% and project coverage change: +0.46 :tada:

Comparison is base (149663a) 52.21% compared to head (0bd2940) 52.67%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #173 +/- ## ========================================== + Coverage 52.21% 52.67% +0.46% ========================================== Files 18 18 Lines 1312 1363 +51 ========================================== + Hits 685 718 +33 - Misses 627 645 +18 ``` | [Impacted Files](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/173?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores) | Coverage Δ | | |---|---|---| | [src/Electrum.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/173?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL0VsZWN0cnVtLmps) | `33.33% <ø> (ø)` | | | [src/data/grids.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/173?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2RhdGEvZ3JpZHMuamw=) | `55.55% <62.22%> (+3.03%)` | :arrow_up: | | [src/math.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/173?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL21hdGguamw=) | `83.72% <83.33%> (-0.07%)` | :arrow_down: |

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