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FermiQC / Molecules.jl

Library that handles atom structures as XYZ files and properties derived from it.
MIT License
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Removing Formatting.jl dependency + small fixes #27

Closed lukas-weber closed 1 month ago

lukas-weber commented 1 month ago

This PR removes the dependency on Formatting.jl that will print a deprecation warning whenever someone loads Molecules.jl for the first time. It also removes an unused type parameter and fixes a test that I assume started breaking in some Julia version because of a changed behavior of the eigensolver.

P.S. would it be possible to get new releases for GaussianBasis.jl and Molecules.jl so that these changes become usable through the Julia Registry?

gustavojra commented 1 month ago

Hi @lukas-weber, thanks for working on this.

Is there anything in particular that needs to change on GaussianBasis and Molecules or is it just a matter of fixing dependencies?

lukas-weber commented 1 month ago

After this pr there are no more changes left from my side.

With the release I meant just to bump the minor versions to make my past pull requests to GaussianBasis and this one available to normal users of the packages.

-------- Original Message -------- On 9/6/24 17:14, Gustavo Aroeira wrote:

Hi @.***(https://github.com/lukas-weber), thanks for working on this.

Is there anything in particular that needs to change on GaussianBasis and Molecules or is it just a matter of fixing dependencies?

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