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Added plumed version 2.8.1 including gromacs compatibility (#34268)

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* 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
This commit is contained in:
Hector Martinez-Seara 2022-12-05 19:43:08 +01:00 committed by GitHub
parent dc7e0e3ef6
commit 4664b3cd1e
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GPG key ID: 4AEE18F83AFDEB23
2 changed files with 14 additions and 2 deletions
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14
var/spack/repos/builtin/packages/gromacs/package.py
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@ -142,7 +142,9 @@ class Gromacs(CMakePackage):
depends_on("mpi", when="+mpi") 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 2.8.0 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 2.7.4 needs Gromacs 2021.4, 2020.6, 2019.6
# Plumed 2.7.3 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 2.7.2 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~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@2.7.3:2.8.0~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")
@ -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@2.6.2:2.7.0~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@2.6.1:2.8.0+mpi", when="@2019.6+plumed+mpi") depends_on("plumed@2.6.1:2.8.1+mpi", when="@2019.6+plumed+mpi")
depends_on("plumed@2.6.1:2.8.0~mpi", when="@2019.6+plumed~mpi") depends_on("plumed@2.6.1:2.8.1~mpi", when="@2019.6+plumed~mpi")
depends_on("plumed@2.5.3:2.6.0+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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@ -30,8 +30,10 @@ class Plumed(AutotoolsPackage):
version("master", branch="master") version("master", branch="master")
version("2.8.1", sha256="f56bc9266c8a47241385c595717c2734a9b67148a7f4122b808bc0733710173e")
version("2.8.0", sha256="8357eca6f280125037ad4e7c427f96f2af2f60ddfedce1a2e36e1e1cc3bff32b") version("2.8.0", sha256="8357eca6f280125037ad4e7c427f96f2af2f60ddfedce1a2e36e1e1cc3bff32b")
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")
version("2.7.2", sha256="c9a31e68d6440828cf186ca43c9e11a5e5c7ad1c96b2b66ed5a5a141fc954373") version("2.7.2", sha256="c9a31e68d6440828cf186ca43c9e11a5e5c7ad1c96b2b66ed5a5a141fc954373")