brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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Use Hartree atomic units everywhere #163

Closed brainandforce closed 1 year ago

brainandforce commented 1 year ago

I've converted RealBasis and ReciprocalBasis to using bohr as the default length unit (and rad*bohr⁻¹ for inverse length). By default, energy units are assumed to be in Hartree. (Packages like VASP that don't use Hartree atomic units by default have their inputs converted to match the package's conventions)

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 60.00% and project coverage change: -0.23 :warning:

Comparison is base (a4c702a) 49.36% compared to head (831d35f) 49.13%.

:exclamation: Current head 831d35f differs from pull request most recent head c3191c4. Consider uploading reports for the commit c3191c4 to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #163 +/- ## ========================================== - Coverage 49.36% 49.13% -0.23% ========================================== Files 17 17 Lines 1335 1337 +2 ========================================== - Hits 659 657 -2 - Misses 676 680 +4 ``` | [Impacted Files](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/163?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/163?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL0VsZWN0cnVtLmps) | `66.66% <ø> (ø)` | | | [src/atoms.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/163?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2F0b21zLmps) | `69.16% <ø> (ø)` | | | [src/data/realspace.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/163?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2RhdGEvcmVhbHNwYWNlLmps) | `27.77% <ø> (ø)` | | | [src/types.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/163?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL3R5cGVzLmps) | `100.00% <ø> (ø)` | | | [src/software/lammps.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/163?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL3NvZnR3YXJlL2xhbW1wcy5qbA==) | `55.40% <14.28%> (-0.76%)` | :arrow_down: | | [src/lattices.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/163?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2xhdHRpY2VzLmps) | `70.09% <100.00%> (-2.81%)` | :arrow_down: | | [src/software/abinit.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/163?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%> (ø)` | | | [src/software/vasp.jl](https://app.codecov.io/gh/brainandforce/Electrum.jl/pull/163?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL3NvZnR3YXJlL3Zhc3Auamw=) | `50.26% <100.00%> (+0.26%)` | :arrow_up: |

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