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gromacs: add plumed 2.8.3-2.9.0 variants (#39411)

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Audrius Kalpokas 2023-08-14 08:17:16 +01:00 committed by GitHub
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commit 887847610e
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1 changed files with 33 additions and 30 deletions
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var/spack/repos/builtin/packages/gromacs/package.py
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@ -168,8 +168,10 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("mpi", when="+mpi")
# Plumed 2.8.2 needs Gromacs 2022.5 2021.7, 2020.7, 2019.6
# Plumed 2.8.1 needs Gromacs 2022.3 2021.6, 2020.7, 2019.6
# Plumed 2.9.0 needs Gromacs 2023, 2022.5, 2021.7, 2020.7
# Plumed 2.8.3 needs Gromacs 2022.5, 2021.7, 2020.7, 2019.6
# Plumed 2.8.2 needs Gromacs 2022.5, 2021.7, 2020.7, 2019.6
# Plumed 2.8.1 needs Gromacs 2022.3, 2021.6, 2020.7, 2019.6
# Plumed 2.8.0 needs Gromacs 2021.4, 2020.6, 2019.6
# Plumed 2.7.6 needs Gromacs 2021.5, 2020.6, 2019.6
# Plumed 2.7.5 needs Gromacs 2021.5, 2020.6, 2019.6
@ -195,22 +197,23 @@ class Gromacs(CMakePackage, CudaPackage):
# Plumed 2.5.0 needs Gromacs 2018.4, 2016.5
# Above dependencies can be verified, and new versions added, by going to
# https://github.com/plumed/plumed2/tree/v2.7.1/patches
# https://github.com/plumed/plumed2/tree/v2.9.0/patches
# and switching tags.
plumed_patches = {
"2022.5": "2.8.2",
"2023": "2.9.0",
"2022.5": "2.8.2:2.9.0",
"2022.3": "2.8.1",
"2021.7": "2.8.2",
"2021.7": "2.8.2:2.9.0",
"2021.6": "2.8.1",
"2021.5": "2.7.5:2.7.6",
"2021.4": "2.7.3:2.8.0",
"2021": "2.7.1:2.7.2",
"2020.7": "2.8.1:2.8.2",
"2020.7": "2.8.1:2.9.0",
"2020.6": "2.7.2:2.8.0",
"2020.5": "2.7.1",
"2020.4": "2.6.2:2.7.0",
"2020.2": "2.6.1",
"2019.6": "2.6.1:2.8.2",
"2019.6": "2.6.1:2.8.3",
"2019.4": "2.5.3:2.6.0",
"2019.2": "2.5.2",
"2018.8": "2.5.3:2.6",