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| author | Carlos Bederián <carlos.bederian@unc.edu.ar> | 2023-04-17 10:05:31 -0300 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-04-17 15:05:31 +0200 |
| commit | 0e5505539492a21ece052ddc75ef76b42e9bdf2f (patch) | |
| tree | 094d58e4f082b620ee3c69aa2cd3c6d065453b2b | |
| parent | 1bbeb61668560d5377fbedb9d56d352c172dd6bb (diff) | |
| download | spack-0e5505539492a21ece052ddc75ef76b42e9bdf2f.tar.gz spack-0e5505539492a21ece052ddc75ef76b42e9bdf2f.tar.bz2 spack-0e5505539492a21ece052ddc75ef76b42e9bdf2f.tar.xz spack-0e5505539492a21ece052ddc75ef76b42e9bdf2f.zip | |
plumed: add 2.8.2, 2.7.6 and their supported gromacs combinations (#36929)
* plumed: Add 2.8.2, 2.7.6
* gromacs: add plumed 2.8.2 and 2.7.6 support
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 62 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/plumed/package.py | 2 |
2 files changed, 36 insertions, 28 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index c680a46955..56e9c50371 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -164,29 +164,31 @@ 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 2.8.0 needs Gromacs 2021.4, 2020.6, 2019.6 - # Plumed 2.7.5 needs Gromacs 2021.5, 2020.6, 2019.6 - # Plumed 2.7.4 needs Gromacs 2021.4, 2020.6, 2019.6 - # Plumed 2.7.3 needs Gromacs 2021.4, 2020.6, 2019.6 - # Plumed 2.7.2 needs Gromacs 2021, 2020.6, 2019.6 - # Plumed 2.7.1 needs Gromacs 2021, 2020.5, 2019.6 - # Plumed 2.7.0 needs Gromacs 2020.4, 2019.6 - # Plumed 2.6.6 needs Gromacs 2020.4, 2019.6, 2018.8 - # Plumed 2.6.5 needs Gromacs 2020.4, 2019.6, 2018.8 - # Plumed 2.6.4 needs Gromacs 2020.4, 2019.6, 2018.8 - # Plumed 2.6.3 needs Gromacs 2020.4, 2019.6, 2018.8 - # Plumed 2.6.2 needs Gromacs 2020.4, 2019.6, 2018.8 - # Plumed 2.6.1 needs Gromacs 2020.2, 2019.6, 2018.8 - # Plumed 2.6.0 needs Gromacs 2019.4, 2018.8 - # Plumed 2.5.7 needs Gromacs 2019.4, 2018.8, 2016.6 - # Plumed 2.5.6 needs Gromacs 2019.4, 2018.8, 2016.6 - # Plumed 2.5.5 needs Gromacs 2019.4, 2018.8, 2016.6 - # Plumed 2.5.4 needs Gromacs 2019.4, 2018.8, 2016.6 - # Plumed 2.5.3 needs Gromacs 2019.4, 2018.8, 2016.6 - # Plumed 2.5.2 needs Gromacs 2019.2, 2018.6, 2016.6 - # Plumed 2.5.1 needs Gromacs 2018.6, 2016.6 - # Plumed 2.5.0 needs Gromacs 2018.4, 2016.5 + # 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 + # Plumed 2.7.4 needs Gromacs 2021.4, 2020.6, 2019.6 + # Plumed 2.7.3 needs Gromacs 2021.4, 2020.6, 2019.6 + # Plumed 2.7.2 needs Gromacs 2021, 2020.6, 2019.6 + # Plumed 2.7.1 needs Gromacs 2021, 2020.5, 2019.6 + # Plumed 2.7.0 needs Gromacs 2020.4, 2019.6 + # Plumed 2.6.6 needs Gromacs 2020.4, 2019.6, 2018.8 + # Plumed 2.6.5 needs Gromacs 2020.4, 2019.6, 2018.8 + # Plumed 2.6.4 needs Gromacs 2020.4, 2019.6, 2018.8 + # Plumed 2.6.3 needs Gromacs 2020.4, 2019.6, 2018.8 + # Plumed 2.6.2 needs Gromacs 2020.4, 2019.6, 2018.8 + # Plumed 2.6.1 needs Gromacs 2020.2, 2019.6, 2018.8 + # Plumed 2.6.0 needs Gromacs 2019.4, 2018.8 + # Plumed 2.5.7 needs Gromacs 2019.4, 2018.8, 2016.6 + # Plumed 2.5.6 needs Gromacs 2019.4, 2018.8, 2016.6 + # Plumed 2.5.5 needs Gromacs 2019.4, 2018.8, 2016.6 + # Plumed 2.5.4 needs Gromacs 2019.4, 2018.8, 2016.6 + # Plumed 2.5.3 needs Gromacs 2019.4, 2018.8, 2016.6 + # Plumed 2.5.2 needs Gromacs 2019.2, 2018.6, 2016.6 + # 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 # 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@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@2.8.2+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="@2020.7+plumed+mpi") - depends_on("plumed@2.8.1~mpi", when="@2020.7+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@2.7.5:2.7.6+mpi", when="@2021.5+plumed+mpi") + depends_on("plumed@2.7.5:2.7.6~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@2.7.1:2.7.2+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@2.7.1+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@2.6.1+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@2.6.1:2.8.1~mpi", when="@2019.6+plumed~mpi") + depends_on("plumed@2.6.1:2.8.2+mpi", when="@2019.6+plumed+mpi") + depends_on("plumed@2.6.1:2.8.2~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@2.5.2+mpi", when="@2019.2+plumed+mpi") diff --git a/var/spack/repos/builtin/packages/plumed/package.py b/var/spack/repos/builtin/packages/plumed/package.py index 3fd553e743..fe57c4c48a 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -30,9 +30,11 @@ class Plumed(AutotoolsPackage): version("master", branch="master") + version("2.8.2", sha256="a2064bacba1dde36b05aaf351ba4b7e6d30a165b332b0a83b7a6db04b477be9f") version("2.8.1", sha256="f56bc9266c8a47241385c595717c2734a9b67148a7f4122b808bc0733710173e") version("2.8.0", sha256="8357eca6f280125037ad4e7c427f96f2af2f60ddfedce1a2e36e1e1cc3bff32b") + version("2.7.6", sha256="9ca7b1e84bf2343a09a5b604222dd04aa0fc8b62a7cb82d1d68b795b6b189c06") version("2.7.5", sha256="39cb01108706df7ef71c7c315ddfc4306137f62ac72222b8582ab892221f7972") version("2.7.4", sha256="6f5dc16a753c71ed719f17f9cbb61642ab8e716fb7f77e22960dfa145c3b8211") version("2.7.3", sha256="aa1f6200c2ed351e40ce4391a9590f171532474b30f384feddfab10e36d7e08e") |