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plumed: add 2.8.2, 2.7.6 and their supported gromacs combinations (#36929)

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* plumed: Add 2.8.2, 2.7.6

* gromacs: add plumed 2.8.2 and 2.7.6 support
This commit is contained in:
Carlos Bederián
2023-04-17 10:05:31 -03:00
committed by GitHub
parent 1bbeb61668
commit 0e55055394
2 changed files with 36 additions and 28 deletions
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62
var/spack/repos/builtin/packages/gromacs/package.py
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@@ -164,29 +164,31 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("mpi", when="+mpi") 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 2.8.1 needs Gromacs 2022.3 2021.6, 2020.7, 2019.6
# Plumed 2.8.0 needs Gromacs 2021.4, 2020.6, 2019.6 # Plumed 2.8.0 needs Gromacs 2021.4, 2020.6, 2019.6
# Plumed 2.7.5 needs Gromacs 2021.5, 2020.6, 2019.6 # Plumed 2.7.6 needs Gromacs 2021.5, 2020.6, 2019.6
# Plumed 2.7.4 needs Gromacs 2021.4, 2020.6, 2019.6 # Plumed 2.7.5 needs Gromacs 2021.5, 2020.6, 2019.6
# Plumed 2.7.3 needs Gromacs 2021.4, 2020.6, 2019.6 # Plumed 2.7.4 needs Gromacs 2021.4, 2020.6, 2019.6
# Plumed 2.7.2 needs Gromacs 2021, 2020.6, 2019.6 # Plumed 2.7.3 needs Gromacs 2021.4, 2020.6, 2019.6
# Plumed 2.7.1 needs Gromacs 2021, 2020.5, 2019.6 # Plumed 2.7.2 needs Gromacs 2021, 2020.6, 2019.6
# Plumed 2.7.0 needs Gromacs 2020.4, 2019.6 # Plumed 2.7.1 needs Gromacs 2021, 2020.5, 2019.6
# Plumed 2.6.6 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.7.0 needs Gromacs 2020.4, 2019.6
# Plumed 2.6.5 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.6.6 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.6.4 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.6.5 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.6.3 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.6.4 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.6.2 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.6.3 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.6.1 needs Gromacs 2020.2, 2019.6, 2018.8 # Plumed 2.6.2 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.6.0 needs Gromacs 2019.4, 2018.8 # Plumed 2.6.1 needs Gromacs 2020.2, 2019.6, 2018.8
# Plumed 2.5.7 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.6.0 needs Gromacs 2019.4, 2018.8
# Plumed 2.5.6 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.5.7 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.5 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.5.6 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.4 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.5.5 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.3 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.5.4 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.2 needs Gromacs 2019.2, 2018.6, 2016.6 # Plumed 2.5.3 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.1 needs Gromacs 2018.6, 2016.6 # Plumed 2.5.2 needs Gromacs 2019.2, 2018.6, 2016.6
# Plumed 2.5.0 needs Gromacs 2018.4, 2016.5 # Plumed 2.5.1 needs Gromacs 2018.6, 2016.6
# Plumed 2.5.0 needs Gromacs 2018.4, 2016.5
# Above dependencies can be verified, and new versions added, by going to # 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/v2.7.1/patches
@@ -194,18 +196,22 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("plumed+mpi", when="+plumed+mpi") depends_on("plumed+mpi", when="+plumed+mpi")
depends_on("plumed~mpi", when="+plumed~mpi") depends_on("plumed~mpi", when="+plumed~mpi")
depends_on("plumed@2.8.2+mpi", when="@2022.5+plumed+mpi")
depends_on("plumed@2.8.2~mpi", when="@2022.5+plumed~mpi")
depends_on("plumed@2.8.1+mpi", when="@2022.3+plumed+mpi") depends_on("plumed@2.8.1+mpi", when="@2022.3+plumed+mpi")
depends_on("plumed@2.8.1~mpi", when="@2022.3+plumed~mpi") depends_on("plumed@2.8.1~mpi", when="@2022.3+plumed~mpi")
depends_on("plumed@2.8.2+mpi", when="@2021.7+plumed+mpi")
depends_on("plumed@2.8.2~mpi", when="@2021.7+plumed~mpi")
depends_on("plumed@2.8.1+mpi", when="@2021.6+plumed+mpi") depends_on("plumed@2.8.1+mpi", when="@2021.6+plumed+mpi")
depends_on("plumed@2.8.1~mpi", when="@2021.6+plumed~mpi") depends_on("plumed@2.8.1~mpi", when="@2021.6+plumed~mpi")
depends_on("plumed@2.8.1+mpi", when="@2020.7+plumed+mpi") depends_on("plumed@2.7.5:2.7.6+mpi", when="@2021.5+plumed+mpi")
depends_on("plumed@2.8.1~mpi", when="@2020.7+plumed~mpi") depends_on("plumed@2.7.5:2.7.6~mpi", when="@2021.5+plumed~mpi")
depends_on("plumed@2.7.5+mpi", when="@2021.5+plumed+mpi")
depends_on("plumed@2.7.5~mpi", when="@2021.5+plumed~mpi")
depends_on("plumed@2.7.3:2.8.0+mpi", when="@2021.4+plumed+mpi") depends_on("plumed@2.7.3:2.8.0+mpi", when="@2021.4+plumed+mpi")
depends_on("plumed@2.7.3:2.8.0~mpi", when="@2021.4+plumed~mpi") depends_on("plumed@2.7.3:2.8.0~mpi", when="@2021.4+plumed~mpi")
depends_on("plumed@2.7.1:2.7.2+mpi", when="@2021+plumed+mpi") depends_on("plumed@2.7.1:2.7.2+mpi", when="@2021+plumed+mpi")
depends_on("plumed@2.7.1:2.7.2~mpi", when="@2021+plumed~mpi") depends_on("plumed@2.7.1:2.7.2~mpi", when="@2021+plumed~mpi")
depends_on("plumed@2.8.1:2.8.2+mpi", when="@2020.7+plumed+mpi")
depends_on("plumed@2.8.1:2.8.2~mpi", when="@2020.7+plumed~mpi")
depends_on("plumed@2.7.2:2.8+mpi", when="@2020.6+plumed+mpi") depends_on("plumed@2.7.2:2.8+mpi", when="@2020.6+plumed+mpi")
depends_on("plumed@2.7.2:2.8~mpi", when="@2020.6+plumed~mpi") depends_on("plumed@2.7.2:2.8~mpi", when="@2020.6+plumed~mpi")
depends_on("plumed@2.7.1+mpi", when="@2020.5+plumed+mpi") depends_on("plumed@2.7.1+mpi", when="@2020.5+plumed+mpi")
@@ -214,8 +220,8 @@ class Gromacs(CMakePackage, CudaPackage):
depends_on("plumed@2.6.2:2.7.0~mpi", when="@2020.4+plumed~mpi") depends_on("plumed@2.6.2:2.7.0~mpi", when="@2020.4+plumed~mpi")
depends_on("plumed@2.6.1+mpi", when="@2020.2+plumed+mpi") depends_on("plumed@2.6.1+mpi", when="@2020.2+plumed+mpi")
depends_on("plumed@2.6.1~mpi", when="@2020.2+plumed~mpi") depends_on("plumed@2.6.1~mpi", when="@2020.2+plumed~mpi")
depends_on("plumed@2.6.1:2.8.1+mpi", when="@2019.6+plumed+mpi") depends_on("plumed@2.6.1:2.8.2+mpi", when="@2019.6+plumed+mpi")
depends_on("plumed@2.6.1:2.8.1~mpi", when="@2019.6+plumed~mpi") depends_on("plumed@2.6.1:2.8.2~mpi", when="@2019.6+plumed~mpi")
depends_on("plumed@2.5.3:2.6.0+mpi", when="@2019.4+plumed+mpi") depends_on("plumed@2.5.3:2.6.0+mpi", when="@2019.4+plumed+mpi")
depends_on("plumed@2.5.3:2.6.0~mpi", when="@2019.4+plumed~mpi") depends_on("plumed@2.5.3:2.6.0~mpi", when="@2019.4+plumed~mpi")
depends_on("plumed@2.5.2+mpi", when="@2019.2+plumed+mpi") depends_on("plumed@2.5.2+mpi", when="@2019.2+plumed+mpi")

2
var/spack/repos/builtin/packages/plumed/package.py
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@@ -30,9 +30,11 @@ class Plumed(AutotoolsPackage):
version("master", branch="master") version("master", branch="master")
version("2.8.2", sha256="a2064bacba1dde36b05aaf351ba4b7e6d30a165b332b0a83b7a6db04b477be9f")
version("2.8.1", sha256="f56bc9266c8a47241385c595717c2734a9b67148a7f4122b808bc0733710173e") version("2.8.1", sha256="f56bc9266c8a47241385c595717c2734a9b67148a7f4122b808bc0733710173e")
version("2.8.0", sha256="8357eca6f280125037ad4e7c427f96f2af2f60ddfedce1a2e36e1e1cc3bff32b") version("2.8.0", sha256="8357eca6f280125037ad4e7c427f96f2af2f60ddfedce1a2e36e1e1cc3bff32b")
version("2.7.6", sha256="9ca7b1e84bf2343a09a5b604222dd04aa0fc8b62a7cb82d1d68b795b6b189c06")
version("2.7.5", sha256="39cb01108706df7ef71c7c315ddfc4306137f62ac72222b8582ab892221f7972") version("2.7.5", sha256="39cb01108706df7ef71c7c315ddfc4306137f62ac72222b8582ab892221f7972")
version("2.7.4", sha256="6f5dc16a753c71ed719f17f9cbb61642ab8e716fb7f77e22960dfa145c3b8211") version("2.7.4", sha256="6f5dc16a753c71ed719f17f9cbb61642ab8e716fb7f77e22960dfa145c3b8211")
version("2.7.3", sha256="aa1f6200c2ed351e40ce4391a9590f171532474b30f384feddfab10e36d7e08e") version("2.7.3", sha256="aa1f6200c2ed351e40ce4391a9590f171532474b30f384feddfab10e36d7e08e")