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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Unnecessary buildrequires #1101

Open susilehtola opened 2 weeks ago

susilehtola commented 2 weeks ago

The xtb Meson build system has dependencies on multicharge and dftd4, but the produced binaries don't actually link to these libraries when tblite support is disabled. The dependencies should only be required when tblite support is enabled.

marcelmbn commented 2 weeks ago

This is closely related to the following pull requests:

I find it unclear why these dependencies were introduced, as they currently do not seem necessary. Notably, tblite already manages these dependencies, as they are required for its core functionalities. Could the contributors involved at that time, @Thomas3R @Albkat @TyBalduf, provide some insights or clarify this decision?

As far as I see, https://github.com/grimme-lab/xtb/pull/1081 at least made the dependencies optional. Still, I definitely agree @susilehtola – I don't really get why we are having unused dependencies.

Thomas3R commented 1 week ago

I believe #991 solved a build issue for me at the time. Does #1081 resolve this issue or do you think it is necessary to remove the dependencies completely?

susilehtola commented 1 week ago

I believe #991 solved a build issue for me at the time. Does #1081 resolve this issue or do you think it is necessary to remove the dependencies completely?

Yeah it looks like it; I can build xtb on my computer when multicharge and mstore are not installed.

marcelmbn commented 1 week ago

@Albkat Let's check again and then remove the optional dependencies again. Btw, this also makes life much easier for the case that xtb and tblite expect different versions of the two libraries.