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

Added missing Plumed 2.5-2.7 versions to Gromacs package (#24912)

Browse Source 
* Added missing Plumed 2.5-2.7 releases

* Added missing Plumed 2.5-2.7 dependencies

* Merged version ranges

* Simplified version ranges

* Deduplicated comment
This commit is contained in:
Maciej Wójcik 2021-07-16 13:47:27 +02:00 committed by GitHub
parent e96ba16555
commit 64f31c4579
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 51 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

54
var/spack/repos/builtin/packages/gromacs/package.py
View File

@ -94,17 +94,53 @@ class Gromacs(CMakePackage):
description='Enables cycle subcounters')
depends_on('mpi', when='+mpi')
# define matching plumed versions
depends_on('plumed@2.6.0:2.6.9+mpi', when='@2020.2+plumed+mpi')
depends_on('plumed@2.6.0:2.6.9~mpi', when='@2020.2+plumed~mpi')
depends_on('plumed@2.6.0:2.6.9+mpi', when='@2019.6+plumed+mpi')
depends_on('plumed@2.6.0:2.6.9~mpi', when='@2019.6+plumed~mpi')
depends_on('plumed@2.5.0:2.5.9+mpi', when='@2019.4+plumed+mpi')
depends_on('plumed@2.5.0:2.5.9~mpi', when='@2019.4+plumed~mpi')
depends_on('plumed@2.5.0:2.5.9+mpi', when='@2018.6+plumed+mpi')
depends_on('plumed@2.5.0:2.5.9~mpi', when='@2018.6+plumed~mpi')
# Plumed 2.7.1 needs Gromacs 2021, 2020.5, 2019.6
# Plumed 2.7.0 needs Gromacs 2020.4, 2019.6
# 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
# and switching tags.
depends_on('plumed+mpi', when='+plumed+mpi')
depends_on('plumed~mpi', when='+plumed~mpi')
depends_on('plumed@2.7.1+mpi', when='@2021+plumed+mpi')
depends_on('plumed@2.7.1~mpi', when='@2021+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')
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@2.6.1:2.7.1+mpi', when='@2019.6+plumed+mpi')
depends_on('plumed@2.6.1:2.7.1~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')
depends_on('plumed@2.5.2~mpi', when='@2019.2+plumed~mpi')
depends_on('plumed@2.5.3:2.6.99+mpi', when='@2018.8+plumed+mpi')
depends_on('plumed@2.5.3:2.6.99~mpi', when='@2018.8+plumed~mpi')
depends_on('plumed@2.5.1:2.5.2+mpi', when='@2018.6+plumed+mpi')
depends_on('plumed@2.5.1:2.5.2~mpi', when='@2018.6+plumed~mpi')
depends_on('plumed@2.5.0+mpi', when='@2018.4+plumed+mpi')
depends_on('plumed@2.5.0~mpi', when='@2018.4+plumed~mpi')
depends_on('plumed@2.5.1:2.5.99+mpi', when='@2016.6+plumed+mpi')
depends_on('plumed@2.5.1:2.5.99~mpi', when='@2016.6+plumed~mpi')
depends_on('plumed@2.5.0+mpi', when='@2016.5+plumed+mpi')
depends_on('plumed@2.5.0~mpi', when='@2016.5+plumed~mpi')
depends_on('fftw-api@3')
depends_on('cmake@2.8.8:3.99.99', type='build')
depends_on('cmake@3.4.3:3.99.99', type='build', when='@2018:')

8
var/spack/repos/builtin/packages/plumed/package.py
View File

@ -21,14 +21,18 @@ class Plumed(AutotoolsPackage):
and C/C++ codes.
"""
homepage = 'http://www.plumed.org/'
url = 'https://github.com/plumed/plumed2/archive/v2.5.3.tar.gz'
url = 'https://github.com/plumed/plumed2/archive/v2.6.3.tar.gz'
git = 'https://github.com/plumed/plumed2.git'
version('master', branch='master')
version('2.7.1', sha256='cb8b5735d8dd61980fa6441f3dde3f33544240ae4177da0f529fb5abb355cd4a')
version('2.7.0', sha256='14450ea566c25ac9bf71fd77bb9c0c95e9038462b5739c73a515be82e2011cd6')
version('2.6.2', preferred=True, sha256='bbc2ef0cb08d404513b8b737c72333b6656389e15effd6a0f9ace2a5758c9a4a')
version('2.6.3', preferred=True, sha256='d05b9e4a4c1329fc932d5bdd04f20419be230f98159bdc012a91716461ab4a2f')
version('2.6.2', sha256='bbc2ef0cb08d404513b8b737c72333b6656389e15effd6a0f9ace2a5758c9a4a')
version('2.6.1', sha256='c1b3c397b2d971140aa240dde50e48a04ce78e3dedb02b6dca80fa53f8026e4e')
version('2.6.0', sha256='3d57ae460607a49547ef38a52c4ac93493a3966857c352280a9c05f5dcdb1820')
version('2.5.7', sha256='aa10d2879c3edeaef9d5a530fe8b05f67ecfbec2e9423e0f95701d0bc54826c7')
version('2.5.6', sha256='1bc29b0274196fb553cdf7ba8ecb7a93a91d60a920d99863edbcd536d618ce8c')
version('2.5.5', sha256='70faa9ff1938e286dc388cb793b39840953e5646855b684f48df1bc864b737e8')
version('2.5.4', sha256='a1647e598191f261e75d06351e607475d395af481315052a4c28563ac9989a7f')
version('2.5.3', sha256='543288be667dc4201fc461ecd2dd4878ddfbeac682d0c021c99ea8e501c7c9dc')