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gromacs: add 2021.7, 2022.5, 2023, and some requirements (#35413)

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Carlos Bederián 2023-02-16 13:55:16 -03:00 committed by GitHub
parent 5079086019
commit 832c435588
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1 changed files with 18 additions and 0 deletions
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var/spack/repos/builtin/packages/gromacs/package.py
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@ -28,11 +28,14 @@ class Gromacs(CMakePackage):
version("main", branch="main")
version("master", branch="main", deprecated=True)
version("2023", sha256="ac92c6da72fbbcca414fd8a8d979e56ecf17c4c1cdabed2da5cfb4e7277b7ba8")
version("2022.5", sha256="083cc3c424bb93ffe86c12f952e3e5b4e6c9f6520de5338761f24b75e018c223")
version("2022.4", sha256="c511be602ff29402065b50906841def98752639b92a95f1b0a1060d9b5e27297")
version("2022.3", sha256="14cfb130ddaf8f759a3af643c04f5a0d0d32b09bc3448b16afa5b617f5e35dae")
version("2022.2", sha256="656404f884d2fa2244c97d2a5b92af148d0dbea94ad13004724b3fcbf45e01bf")
version("2022.1", sha256="85ddab5197d79524a702c4959c2c43be875e0fc471df3a35224939dce8512450")
version("2022", sha256="fad60d606c02e6164018692c6c9f2c159a9130c2bf32e8c5f4f1b6ba2dda2b68")
version("2021.7", sha256="4db7bbbfe5424de48373686ec0e8c5bfa7175d5cd74290ef1c1e840e6df67f06")
version("2021.6", sha256="52df2c1d7586fd028d9397985c68bd6dd26e6e905ead382b7e6c473d087902c3")
version("2021.5", sha256="eba63fe6106812f72711ef7f76447b12dd1ee6c81b3d8d4d0e3098cd9ea009b6")
version("2021.4", sha256="cb708a3e3e83abef5ba475fdb62ef8d42ce8868d68f52dafdb6702dc9742ba1d")
@ -140,6 +143,21 @@ class Gromacs(CMakePackage):
when="+cp2k",
msg="GROMACS and CP2K should use the same blas, please disable bundled blas",
)
conflicts(
"%intel",
when="@2022:",
msg="GROMACS %intel support was removed in version 2022",
)
conflicts(
"%gcc@:8",
when="@2023:",
msg="GROMACS requires GCC 9 or later since version 2023",
)
conflicts(
"intel-oneapi-mkl@:2021.2",
when="@2023:",
msg="GROMACS requires oneMKL 2021.3 or later since version 2023",
)
depends_on("mpi", when="+mpi")