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gromacs et al: fix ^mkl pattern#41002

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haampie merged 1 commit intospack:developfrom
alalazo:packages/caret-mkl
Nov 10, 2023
Merged

gromacs et al: fix ^mkl pattern#41002
haampie merged 1 commit intospack:developfrom
alalazo:packages/caret-mkl

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@alalazo alalazo commented Nov 10, 2023

fixes #40983
fixes #40985

The ^mkl pattern was used to refer to three packages even though none of the software using it was depending on mkl. This pattern, which follows Hyrum's law and doesn't work anymore, is now being removed in favor of a more explicit one.

In this PR gromacs, abinit, lammps, and quantum-espresso are modified.

Intel packages are also modified to provide "lapack" and "blas" together.

fixes spack#40983
fixes spack#40985

The ^mkl pattern was used to refer to three packages
even though none of software using it was depending
on "mkl".

This pattern, which follows Hyrum's law, is now being
removed in favor of a more explicit one.

In this PR gromacs, abinit, lammps, and quantum-espresso
are modified.

Intel packages are also modified to provide "lapack"
and "blas" together.
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spackbot-app bot commented Nov 10, 2023

Hi @alalazo! I noticed that the following package(s) don't yet have maintainers:

  • r

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spackbot-app bot commented Nov 10, 2023

@downloadico can you review this PR?

This PR modifies the following package(s), for which you are listed as a maintainer:

  • abinit
  • gromacs
  • intel-mkl
  • intel-oneapi-mkl
  • intel-parallel-studio
  • lammps
  • quantum-espresso

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alalazo commented Nov 10, 2023

The spec gromacs ^intel-oneapi-mkl builds successfully on:

  • Spack: 0.22.0.dev0 (57b17ed)
  • Python: 3.11.5
  • Platform: linux-ubuntu20.04-icelake
  • Concretizer: clingo

The DAG is the following, which seems to make sense:

gromacs

from os.path import basename, dirname, isdir

from llnl.util.filesystem import find_headers, find_libraries, join_path
from llnl.util.filesystem import find_headers, find_libraries, join_path, mkdirp
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@haampie haampie Nov 10, 2023

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where is this used? edit: i see. weird.

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For sure it should not be imported from spack.package. I wish Python was as strict as Go for circular imports

@haampie haampie enabled auto-merge (squash) November 10, 2023 13:02
@haampie haampie merged commit fbf02b5 into spack:develop Nov 10, 2023
haampie pushed a commit that referenced this pull request Nov 10, 2023
The ^mkl pattern was used to refer to three packages
even though none of software using it was depending
on "mkl".

This pattern, which follows Hyrum's law, is now being
removed in favor of a more explicit one.

In this PR gromacs, abinit, lammps, and quantum-espresso
are modified.

Intel packages are also modified to provide "lapack"
and "blas" together.
@alalazo alalazo deleted the packages/caret-mkl branch November 10, 2023 14:11
@haampie haampie mentioned this pull request Nov 10, 2023
10 tasks
tgamblin pushed a commit that referenced this pull request Nov 11, 2023
The ^mkl pattern was used to refer to three packages
even though none of software using it was depending
on "mkl".

This pattern, which follows Hyrum's law, is now being
removed in favor of a more explicit one.

In this PR gromacs, abinit, lammps, and quantum-espresso
are modified.

Intel packages are also modified to provide "lapack"
and "blas" together.
gabrielctn pushed a commit to gabrielctn/spack that referenced this pull request Nov 24, 2023
The ^mkl pattern was used to refer to three packages
even though none of software using it was depending
on "mkl".

This pattern, which follows Hyrum's law, is now being
removed in favor of a more explicit one.

In this PR gromacs, abinit, lammps, and quantum-espresso
are modified.

Intel packages are also modified to provide "lapack"
and "blas" together.
mtaillefumier pushed a commit to mtaillefumier/spack that referenced this pull request Dec 14, 2023
The ^mkl pattern was used to refer to three packages
even though none of software using it was depending
on "mkl".

This pattern, which follows Hyrum's law, is now being
removed in favor of a more explicit one.

In this PR gromacs, abinit, lammps, and quantum-espresso
are modified.

Intel packages are also modified to provide "lapack"
and "blas" together.
RikkiButler20 pushed a commit to RikkiButler20/spack that referenced this pull request Jan 31, 2024
The ^mkl pattern was used to refer to three packages
even though none of software using it was depending
on "mkl".

This pattern, which follows Hyrum's law, is now being
removed in favor of a more explicit one.

In this PR gromacs, abinit, lammps, and quantum-espresso
are modified.

Intel packages are also modified to provide "lapack"
and "blas" together.
vjranagit pushed a commit to vjranagit/spack that referenced this pull request Jan 18, 2026
The ^mkl pattern was used to refer to three packages
even though none of software using it was depending
on "mkl".

This pattern, which follows Hyrum's law, is now being
removed in favor of a more explicit one.

In this PR gromacs, abinit, lammps, and quantum-espresso
are modified.

Intel packages are also modified to provide "lapack"
and "blas" together.
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Gromacs: wrong detection of intel-oneapi-mkl as mkl provider Installation issue: Gromacs

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