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fangohr / octopus-in-spack

Develop Octopus in spack (software packaging)
BSD 3-Clause "New" or "Revised" License
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Fix versions of dependencies within the spack package #78

Closed iamashwin99 closed 8 months ago

iamashwin99 commented 1 year ago

Fix versions of dependencies within the spack package inorder to ensure that the interface of the dependency is consistent with what octopus expects (or was designed with ) . For eg. by default spack spec octopus suggests the use of libx6.0.1 which is not supported/tested by octopus developer and they only support libxc5. This was partly also the reason for the previous issue #75 . Other libraries to consider that have known breaking APIs over different versions:

fangohr commented 1 year ago

Then we should update the requirements at https://github.com/fangohr/octopus-in-spack/blob/main/spack/package.py#L71 

    depends_on("libxc@2:2", when="@:5")
    depends_on("libxc@2:3", when="@6:7")
    depends_on("libxc@2:4", when="@8:9")
    depends_on("libxc@5.1.0:", when="@10:")
    depends_on("libxc@5.1.0:", when="@develop")

Perhaps you can ask in the octopus developer meeting which is the most recent version of libxc that should be used by Octopus (if installed through spack)?

iamashwin99 commented 1 year ago

5.2.3 is what is suggested ( and tested ) but we should bring this up.

fangohr commented 1 year ago

They should have a view on this, for example: "all versions of libxc 5 are okay", or similar.

iamashwin99 commented 1 year ago

From the octopus developers meeting today, its clear that all versions of libxc 5 greater than libxc 5.1.0 is ok, but libxc6 is not supported. There used to be a site mentioning the dependencies and their versions at https://octopus-code.org/wiki/External_Libraries but its now very outdated. Its also not clear which dependencies have which version ranges supported, the version problems I mentioned in this issue ( libxc, berkeleygw, nfft@3.2.24 ) are known but we don't know which other dependencies have similar problem. This can be known only by trial and error.

fangohr commented 8 months ago

We have a PR for libxc for this (#81). For the other dependencies, the current settings (mostly no restriction) seem to be fine.