brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
31 stars 0 forks source link

POSCAR/CONTCAR writing improvements #158

Closed brainandforce closed 1 year ago

brainandforce commented 1 year ago

Now we have writePOSCAR() which writes data to a POSCAR file (by default to a file named POSCAR) and its corresponding function writeCONTCAR() which defaults to CONTCAR as the filename.

writePOSCAR4() has been reimplemented for compatibility, but may be deprecated in a future release and has been exported with the @deprecate macro.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 59.25% and project coverage change: +2.27 :tada:

Comparison is base (6515172) 45.47% compared to head (b002c6d) 47.74%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #158 +/- ## ========================================== + Coverage 45.47% 47.74% +2.27% ========================================== Files 17 17 Lines 1348 1355 +7 ========================================== + Hits 613 647 +34 + Misses 735 708 -27 ``` | [Impacted Files](https://codecov.io/gh/brainandforce/Electrum.jl/pull/158?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/158?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> (ø)` | | | [src/software/vasp.jl](https://codecov.io/gh/brainandforce/Electrum.jl/pull/158?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL3NvZnR3YXJlL3Zhc3Auamw=) | `44.33% <41.17%> (+8.18%)` | :arrow_up: | | [src/atoms.jl](https://codecov.io/gh/brainandforce/Electrum.jl/pull/158?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2F0b21zLmps) | `67.50% <90.00%> (+8.57%)` | :arrow_up: | ... and [1 file with indirect coverage changes](https://codecov.io/gh/brainandforce/Electrum.jl/pull/158/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores)

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Do you have feedback about the report comment? Let us know in this issue.