zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
Audrius Kalpokas
2023-08-14 08:17:16 +01:00
committed by GitHub
parent 282a01ef76
commit 887847610e
1 changed files with 33 additions and 30 deletions
Download Patch File Download Diff File Expand all files Collapse all files

63
var/spack/repos/builtin/packages/gromacs/package.py
View File

@@ -168,49 +168,52 @@ 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 2.9.0 needs Gromacs 2023, 2022.5, 2021.7, 2020.7
# Plumed 2.8.1 needs Gromacs 2022.3 2021.6, 2020.7, 2019.6 # Plumed 2.8.3 needs Gromacs 2022.5, 2021.7, 2020.7, 2019.6
# Plumed 2.8.0 needs Gromacs 2021.4, 2020.6, 2019.6 # Plumed 2.8.2 needs Gromacs 2022.5, 2021.7, 2020.7, 2019.6
# Plumed 2.7.6 needs Gromacs 2021.5, 2020.6, 2019.6 # Plumed 2.8.1 needs Gromacs 2022.3, 2021.6, 2020.7, 2019.6
# Plumed 2.7.5 needs Gromacs 2021.5, 2020.6, 2019.6 # Plumed 2.8.0 needs Gromacs 2021.4, 2020.6, 2019.6
# Plumed 2.7.4 needs Gromacs 2021.4, 2020.6, 2019.6 # Plumed 2.7.6 needs Gromacs 2021.5, 2020.6, 2019.6
# Plumed 2.7.3 needs Gromacs 2021.4, 2020.6, 2019.6 # Plumed 2.7.5 needs Gromacs 2021.5, 2020.6, 2019.6
# Plumed 2.7.2 needs Gromacs 2021, 2020.6, 2019.6 # Plumed 2.7.4 needs Gromacs 2021.4, 2020.6, 2019.6
# Plumed 2.7.1 needs Gromacs 2021, 2020.5, 2019.6 # Plumed 2.7.3 needs Gromacs 2021.4, 2020.6, 2019.6
# Plumed 2.7.0 needs Gromacs 2020.4, 2019.6 # Plumed 2.7.2 needs Gromacs 2021, 2020.6, 2019.6
# Plumed 2.6.6 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.7.1 needs Gromacs 2021, 2020.5, 2019.6
# Plumed 2.6.5 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.7.0 needs Gromacs 2020.4, 2019.6
# Plumed 2.6.4 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.6.6 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.6.3 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.6.5 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.6.2 needs Gromacs 2020.4, 2019.6, 2018.8 # Plumed 2.6.4 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.6.1 needs Gromacs 2020.2, 2019.6, 2018.8 # Plumed 2.6.3 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.6.0 needs Gromacs 2019.4, 2018.8 # Plumed 2.6.2 needs Gromacs 2020.4, 2019.6, 2018.8
# Plumed 2.5.7 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.6.1 needs Gromacs 2020.2, 2019.6, 2018.8
# Plumed 2.5.6 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.6.0 needs Gromacs 2019.4, 2018.8
# Plumed 2.5.5 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.5.7 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.4 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.5.6 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.3 needs Gromacs 2019.4, 2018.8, 2016.6 # Plumed 2.5.5 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.2 needs Gromacs 2019.2, 2018.6, 2016.6 # Plumed 2.5.4 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.1 needs Gromacs 2018.6, 2016.6 # Plumed 2.5.3 needs Gromacs 2019.4, 2018.8, 2016.6
# Plumed 2.5.0 needs Gromacs 2018.4, 2016.5 # 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 # 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. # and switching tags.
plumed_patches = { plumed_patches = {
"2022.5": "2.8.2", "2023": "2.9.0",
"2022.5": "2.8.2:2.9.0",
"2022.3": "2.8.1", "2022.3": "2.8.1",
"2021.7": "2.8.2", "2021.7": "2.8.2:2.9.0",
"2021.6": "2.8.1", "2021.6": "2.8.1",
"2021.5": "2.7.5:2.7.6", "2021.5": "2.7.5:2.7.6",
"2021.4": "2.7.3:2.8.0", "2021.4": "2.7.3:2.8.0",
"2021": "2.7.1:2.7.2", "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", "2020.6": "2.7.2:2.8.0",
"2020.5": "2.7.1", "2020.5": "2.7.1",
"2020.4": "2.6.2:2.7.0", "2020.4": "2.6.2:2.7.0",
"2020.2": "2.6.1", "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", "2019.4": "2.5.3:2.6.0",
"2019.2": "2.5.2", "2019.2": "2.5.2",
"2018.8": "2.5.3:2.6", "2018.8": "2.5.3:2.6",