brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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Refactor/planewave wavefunction #155

Closed brainandforce closed 1 year ago

brainandforce commented 1 year ago

I've created a new PlanewaveWavefunction{D,T} type that allows for the storage of wavefunctions in a planewave basis. This replaces the old ReciprocalWavefunction{D,T} data type and has the advantage of storing all of its data contiguously. To facilitate working with the indexing in this data structure, I've created the PlanewaveIndex and PlanewaveIndices types/

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 70.37% and project coverage change: +4.71 :tada:

Comparison is base (0f05c35) 40.87% compared to head (ddf60d0) 45.58%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #155 +/- ## ========================================== + Coverage 40.87% 45.58% +4.71% ========================================== Files 16 17 +1 Lines 1331 1349 +18 ========================================== + Hits 544 615 +71 + Misses 787 734 -53 ``` | [Impacted Files](https://codecov.io/gh/brainandforce/Electrum.jl/pull/155?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://codecov.io/gh/brainandforce/Electrum.jl/pull/155?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL0VsZWN0cnVtLmps) | `50.00% <ø> (+50.00%)` | :arrow_up: | | [src/data/fft.jl](https://codecov.io/gh/brainandforce/Electrum.jl/pull/155?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2RhdGEvZmZ0Lmps) | `28.57% <ø> (ø)` | | | [src/data/reciprocalspace.jl](https://codecov.io/gh/brainandforce/Electrum.jl/pull/155?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2RhdGEvcmVjaXByb2NhbHNwYWNlLmps) | `27.17% <ø> (+1.15%)` | :arrow_up: | | [src/data/wavefunctions.jl](https://codecov.io/gh/brainandforce/Electrum.jl/pull/155?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2RhdGEvd2F2ZWZ1bmN0aW9ucy5qbA==) | `61.01% <61.01%> (ø)` | | | [src/software/vasp.jl](https://codecov.io/gh/brainandforce/Electrum.jl/pull/155?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL3NvZnR3YXJlL3Zhc3Auamw=) | `36.15% <92.30%> (+24.22%)` | :arrow_up: | | [src/software/abinit.jl](https://codecov.io/gh/brainandforce/Electrum.jl/pull/155?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL3NvZnR3YXJlL2FiaW5pdC5qbA==) | `43.90% <100.00%> (-2.35%)` | :arrow_down: | ... and [1 file with indirect coverage changes](https://codecov.io/gh/brainandforce/Electrum.jl/pull/155/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores)

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