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conda-forge / ambertools-feedstock

A conda-smithy repository for ambertools.
BSD 3-Clause "New" or "Revised" License
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Last AmberTools23 update, and do_not_vendor_packmol.patch #136

Open SSchott opened 3 months ago

SSchott commented 3 months ago

Comment:

Hi everyone,

I never really got into the ambertools conda package. Checking it out, realized that the packmol package included in AmberTools is being patched out, and replaced with the conda-forge version. I am not sure I am happy with that decision as: -The conda-forge package of packmol is not maintained by Leandro, who is the main packmol developer. This has as a consequence that the package there is quite outdated. -I fork packmol myself, and play with functionalities, which are sometimes added before they are included within the code in packmol but are used for packmol-memgen. Right now, the xygauss surface, which I added about 3-4 years ago, but was added about a year ago to the main packmol branch, should not be available in the packmol that is being installed.

Also, it would be nice to make a "last AmberTools 23" update for the conda-forge package. That should btw fix the error when calling packmol-memgen -h, so you could uncomment that in the tests.

Cheers,

mattwthompson commented 3 months ago

Hi @SSchott,

Thanks for voicing your concerns. Feedstocks are often maintained by developers but they're separate projects. Most of conda-forge is run by volunteers, so the quickest way to fix issues is to submit PRs, both in this feedstock and in Packmol's.