diff options
| author | Hector Martinez-Seara <hseara@gmail.com> | 2022-12-05 19:43:08 +0100 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2022-12-05 10:43:08 -0800 |
| commit | 4664b3cd1e822153878f348e8bf6341044042537 (patch) | |
| tree | afa8348e264529d03bdb587d615be52a408c3861 | |
| parent | dc7e0e3ef6613ffb368e13ec1038dd97d05fd9bd (diff) | |
| download | spack-4664b3cd1e822153878f348e8bf6341044042537.tar.gz spack-4664b3cd1e822153878f348e8bf6341044042537.tar.bz2 spack-4664b3cd1e822153878f348e8bf6341044042537.tar.xz spack-4664b3cd1e822153878f348e8bf6341044042537.zip | |
Added plumed version 2.8.1 including gromacs compatibility (#34268)
* Added plumed version 2.8.1 including gromacs compatibility
* Corrected ~mpi and +mpi variants in new depends
* Fixed regression logic plumed+gromacs@2020.6 support
| -rw-r--r-- | var/spack/repos/builtin/packages/gromacs/package.py | 14 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/plumed/package.py | 2 |
2 files changed, 14 insertions, 2 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index 95bc7dab98..3117811886 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -142,7 +142,9 @@ class Gromacs(CMakePackage): depends_on("mpi", when="+mpi") + # 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 @@ -170,6 +172,14 @@ class Gromacs(CMakePackage): depends_on("plumed+mpi", when="+plumed+mpi") depends_on("plumed~mpi", when="+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="@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@2.7.3:2.8.0+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") @@ -182,8 +192,8 @@ class Gromacs(CMakePackage): 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@2.6.1:2.8.0+mpi", when="@2019.6+plumed+mpi") - depends_on("plumed@2.6.1:2.8.0~mpi", when="@2019.6+plumed~mpi") + depends_on("plumed@2.6.1:2.8.1+mpi", when="@2019.6+plumed+mpi") + depends_on("plumed@2.6.1:2.8.1~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 a7a1d28fb3..5e1956ed5b 100644 --- a/var/spack/repos/builtin/packages/plumed/package.py +++ b/var/spack/repos/builtin/packages/plumed/package.py @@ -30,8 +30,10 @@ class Plumed(AutotoolsPackage): version("master", branch="master") + version("2.8.1", sha256="f56bc9266c8a47241385c595717c2734a9b67148a7f4122b808bc0733710173e") version("2.8.0", sha256="8357eca6f280125037ad4e7c427f96f2af2f60ddfedce1a2e36e1e1cc3bff32b") + version("2.7.5", sha256="39cb01108706df7ef71c7c315ddfc4306137f62ac72222b8582ab892221f7972") version("2.7.4", sha256="6f5dc16a753c71ed719f17f9cbb61642ab8e716fb7f77e22960dfa145c3b8211") version("2.7.3", sha256="aa1f6200c2ed351e40ce4391a9590f171532474b30f384feddfab10e36d7e08e") version("2.7.2", sha256="c9a31e68d6440828cf186ca43c9e11a5e5c7ad1c96b2b66ed5a5a141fc954373") |