brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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New function to read phonon DOS #137

Closed xamberl closed 1 year ago

xamberl commented 1 year ago

This time it should work - pulled from main branch to add new the new function to read the phonon density of states. We can delete whatever happened with the last branch.

codecov[bot] commented 1 year ago

Codecov Report

Base: 32.03% // Head: 31.85% // Decreases project coverage by -0.19% :warning:

Coverage data is based on head (541ea5c) compared to base (9d0170f). Patch coverage: 0.00% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #137 +/- ## ========================================== - Coverage 32.03% 31.85% -0.19% ========================================== Files 16 16 Lines 1411 1419 +8 ========================================== Hits 452 452 - Misses 959 967 +8 ``` | [Impacted Files](https://codecov.io/gh/brainandforce/Xtal.jl/pull/137?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores) | Coverage Δ | | |---|---|---| | [src/Xtal.jl](https://codecov.io/gh/brainandforce/Xtal.jl/pull/137?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL1h0YWwuamw=) | `50.00% <ø> (ø)` | | | [src/software/abinit.jl](https://codecov.io/gh/brainandforce/Xtal.jl/pull/137?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL3NvZnR3YXJlL2FiaW5pdC5qbA==) | `45.59% <0.00%> (-1.14%)` | :arrow_down: | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores)

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xamberl commented 1 year ago

Fixed most of the comments above and fixed one bug with the parsing. It works with my test data, so it is good on my end.