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

gromacs: announce deprecation policy and start to implement (#47804)

Browse Source 
* gromacs: announce deprecation policy and start to implement

* Style it up

* [@spackbot] updating style on behalf of mabraham

* Bump versions used in CI

---------

Co-authored-by: mabraham <mabraham@users.noreply.github.com>
This commit is contained in:
Mark Abraham 2024-11-26 13:54:07 +01:00 committed by GitHub
parent 0835a3c5f2
commit c037188b59
No known key found for this signature in database
GPG Key ID: B5690EEEBB952194
2 changed files with 209 additions and 40 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
share/spack/gitlab/cloud_pipelines/stacks/aws-pcluster-neoverse_v1/packages.yaml
View File

@ -8,8 +8,8 @@ packages:
gromacs:
require:
- one_of:
- "gromacs@2021.3 %arm ^fftw ^openmpi"
- "gromacs@2021.3 %gcc ^armpl-gcc ^openmpi"
- "gromacs@2024.3 %arm ^fftw ^openmpi"
- "gromacs@2024.3 %gcc ^armpl-gcc ^openmpi"
libfabric:
buildable: true
externals:

245
var/spack/repos/builtin/packages/gromacs/package.py
View File

@ -33,6 +33,23 @@ class Gromacs(CMakePackage, CudaPackage):
license("GPL-2.0-or-later", when="@:4.5")
license("LGPL-2.1-or-later", when="@4.6:")
# Deprecation policy:
#
# GROMACS makes an annual major release and supports it with fixes
# in minor updates for about two years. Each such annual release
# series is supported in spack for those two years, then marked as
# deprecated in Spack. Deprecated versions can be removed after
# the next major release of GROMACS is supported in Spack. Users
# needing such an old version can either do a manual installation
# or get an older version of Spack.
#
# Exception: Version 2019.6 is the last version capable of tabulated
# interactions used in the so-called "group scheme." It will be marked
# as deprecated only after equivalent functionality is available in
# a major release of GROMACS, then removed as above.
#
# Exception: Otherwise, versions before 2022 will be removed when
# 2025 is supported.
version("main", branch="main")
version("master", branch="main", deprecated=True)
version("2024.3", sha256="bbda056ee59390be7d58d84c13a9ec0d4e3635617adf2eb747034922cba1f029")
@ -52,45 +69,197 @@ class Gromacs(CMakePackage, CudaPackage):
version("2022.2", sha256="656404f884d2fa2244c97d2a5b92af148d0dbea94ad13004724b3fcbf45e01bf")
version("2022.1", sha256="85ddab5197d79524a702c4959c2c43be875e0fc471df3a35224939dce8512450")
version("2022", sha256="fad60d606c02e6164018692c6c9f2c159a9130c2bf32e8c5f4f1b6ba2dda2b68")
version("2021.7", sha256="4db7bbbfe5424de48373686ec0e8c5bfa7175d5cd74290ef1c1e840e6df67f06")
version("2021.6", sha256="52df2c1d7586fd028d9397985c68bd6dd26e6e905ead382b7e6c473d087902c3")
version("2021.5", sha256="eba63fe6106812f72711ef7f76447b12dd1ee6c81b3d8d4d0e3098cd9ea009b6")
version("2021.4", sha256="cb708a3e3e83abef5ba475fdb62ef8d42ce8868d68f52dafdb6702dc9742ba1d")
version("2021.3", sha256="e109856ec444768dfbde41f3059e3123abdb8fe56ca33b1a83f31ed4575a1cc6")
version("2021.2", sha256="d940d865ea91e78318043e71f229ce80d32b0dc578d64ee5aa2b1a4be801aadb")
version("2021.1", sha256="bc1d0a75c134e1fb003202262fe10d3d32c59bbb40d714bc3e5015c71effe1e5")
version("2021", sha256="efa78ab8409b0f5bf0fbca174fb8fbcf012815326b5c71a9d7c385cde9a8f87b")
version("2020.7", sha256="744158d8f61b0d36ffe89ec934519b7e0981a7af438897740160da648d36c2f0")
version("2020.6", sha256="d8bbe57ed3c9925a8cb99ecfe39e217f930bed47d5268a9e42b33da544bdb2ee")
version("2020.5", sha256="7b6aff647f7c8ee1bf12204d02cef7c55f44402a73195bd5f42cf11850616478")
version("2020.4", sha256="5519690321b5500c7951aaf53ff624042c3edd1a5f5d6dd1f2d802a3ecdbf4e6")
version("2020.3", sha256="903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9")
version("2020.2", sha256="7465e4cd616359d84489d919ec9e4b1aaf51f0a4296e693c249e83411b7bd2f3")
version("2020.1", sha256="e1666558831a3951c02b81000842223698016922806a8ce152e8f616e29899cf")
version("2020", sha256="477e56142b3dcd9cb61b8f67b24a55760b04d1655e8684f979a75a5eec40ba01")
version(
"2021.7",
sha256="4db7bbbfe5424de48373686ec0e8c5bfa7175d5cd74290ef1c1e840e6df67f06",
deprecated=True,
)
version(
"2021.6",
sha256="52df2c1d7586fd028d9397985c68bd6dd26e6e905ead382b7e6c473d087902c3",
deprecated=True,
)
version(
"2021.5",
sha256="eba63fe6106812f72711ef7f76447b12dd1ee6c81b3d8d4d0e3098cd9ea009b6",
deprecated=True,
)
version(
"2021.4",
sha256="cb708a3e3e83abef5ba475fdb62ef8d42ce8868d68f52dafdb6702dc9742ba1d",
deprecated=True,
)
version(
"2021.3",
sha256="e109856ec444768dfbde41f3059e3123abdb8fe56ca33b1a83f31ed4575a1cc6",
deprecated=True,
)
version(
"2021.2",
sha256="d940d865ea91e78318043e71f229ce80d32b0dc578d64ee5aa2b1a4be801aadb",
deprecated=True,
)
version(
"2021.1",
sha256="bc1d0a75c134e1fb003202262fe10d3d32c59bbb40d714bc3e5015c71effe1e5",
deprecated=True,
)
version(
"2021",
sha256="efa78ab8409b0f5bf0fbca174fb8fbcf012815326b5c71a9d7c385cde9a8f87b",
deprecated=True,
)
version(
"2020.7",
sha256="744158d8f61b0d36ffe89ec934519b7e0981a7af438897740160da648d36c2f0",
deprecated=True,
)
version(
"2020.6",
sha256="d8bbe57ed3c9925a8cb99ecfe39e217f930bed47d5268a9e42b33da544bdb2ee",
deprecated=True,
)
version(
"2020.5",
sha256="7b6aff647f7c8ee1bf12204d02cef7c55f44402a73195bd5f42cf11850616478",
deprecated=True,
)
version(
"2020.4",
sha256="5519690321b5500c7951aaf53ff624042c3edd1a5f5d6dd1f2d802a3ecdbf4e6",
deprecated=True,
)
version(
"2020.3",
sha256="903183691132db14e55b011305db4b6f4901cc4912d2c56c131edfef18cc92a9",
deprecated=True,
)
version(
"2020.2",
sha256="7465e4cd616359d84489d919ec9e4b1aaf51f0a4296e693c249e83411b7bd2f3",
deprecated=True,
)
version(
"2020.1",
sha256="e1666558831a3951c02b81000842223698016922806a8ce152e8f616e29899cf",
deprecated=True,
)
version(
"2020",
sha256="477e56142b3dcd9cb61b8f67b24a55760b04d1655e8684f979a75a5eec40ba01",
deprecated=True,
)
version("2019.6", sha256="bebe396dc0db11a9d4cc205abc13b50d88225617642508168a2195324f06a358")
version("2019.5", sha256="438061a4a2d45bbb5cf5c3aadd6c6df32d2d77ce8c715f1c8ffe56156994083a")
version("2019.4", sha256="ba4366eedfc8a1dbf6bddcef190be8cd75de53691133f305a7f9c296e5ca1867")
version("2019.3", sha256="4211a598bf3b7aca2b14ad991448947da9032566f13239b1a05a2d4824357573")
version("2019.2", sha256="bcbf5cc071926bc67baa5be6fb04f0986a2b107e1573e15fadcb7d7fc4fb9f7e")
version("2019.1", sha256="b2c37ed2fcd0e64c4efcabdc8ee581143986527192e6e647a197c76d9c4583ec")
version("2019", sha256="c5b281a5f0b5b4eeb1f4c7d4dc72f96985b566561ca28acc9c7c16f6ee110d0b")
version("2018.8", sha256="776923415df4bc78869d7f387c834141fdcda930b2e75be979dc59ecfa6ebecf")
version("2018.5", sha256="32261df6f7ec4149fc0508f9af416953d056e281590359838c1ed6644ba097b8")
version("2018.4", sha256="6f2ee458c730994a8549d6b4f601ecfc9432731462f8bd4ffa35d330d9aaa891")
version("2018.3", sha256="4423a49224972969c52af7b1f151579cea6ab52148d8d7cbae28c183520aa291")
version("2018.2", sha256="4bdde8120c510b6543afb4b18f82551fddb11851f7edbd814aa24022c5d37857")
version("2018.1", sha256="4d3533340499323fece83b4a2d4251fa856376f2426c541e00b8e6b4c0d705cd")
version("2018", sha256="deb5d0b749a52a0c6083367b5f50a99e08003208d81954fb49e7009e1b1fd0e9")
version("2016.6", sha256="bac0117d2cad21f9b94fe5b854fb9ae7435b098a6da4e732ee745f18e52473d7")
version("2016.5", sha256="57db26c6d9af84710a1e0c47a1f5bf63a22641456448dcd2eeb556ebd14e0b7c")
version("2016.4", sha256="4be9d3bfda0bdf3b5c53041e0b8344f7d22b75128759d9bfa9442fe65c289264")
version("2016.3", sha256="7bf00e74a9d38b7cef9356141d20e4ba9387289cbbfd4d11be479ef932d77d27")
version("5.1.5", sha256="c25266abf07690ecad16ed3996899b1d489cbb1ef733a1befb3b5c75c91a703e")
version("5.1.4", sha256="0f3793d8f1f0be747cf9ebb0b588fb2b2b5dc5acc32c3046a7bee2d2c03437bc")
version("5.1.2", sha256="39d6f1d7ae8ba38cea6089da40676bfa4049a49903d21551abc030992a58f304")
version("4.6.7", sha256="6afb1837e363192043de34b188ca3cf83db6bd189601f2001a1fc5b0b2a214d9")
version("4.5.5", sha256="e0605e4810b0d552a8761fef5540c545beeaf85893f4a6e21df9905a33f871ba")
version(
"2019.5",
sha256="438061a4a2d45bbb5cf5c3aadd6c6df32d2d77ce8c715f1c8ffe56156994083a",
deprecated=True,
)
version(
"2019.4",
sha256="ba4366eedfc8a1dbf6bddcef190be8cd75de53691133f305a7f9c296e5ca1867",
deprecated=True,
)
version(
"2019.3",
sha256="4211a598bf3b7aca2b14ad991448947da9032566f13239b1a05a2d4824357573",
deprecated=True,
)
version(
"2019.2",
sha256="bcbf5cc071926bc67baa5be6fb04f0986a2b107e1573e15fadcb7d7fc4fb9f7e",
deprecated=True,
)
version(
"2019.1",
sha256="b2c37ed2fcd0e64c4efcabdc8ee581143986527192e6e647a197c76d9c4583ec",
deprecated=True,
)
version(
"2019",
sha256="c5b281a5f0b5b4eeb1f4c7d4dc72f96985b566561ca28acc9c7c16f6ee110d0b",
deprecated=True,
)
version(
"2018.8",
sha256="776923415df4bc78869d7f387c834141fdcda930b2e75be979dc59ecfa6ebecf",
deprecated=True,
)
version(
"2018.5",
sha256="32261df6f7ec4149fc0508f9af416953d056e281590359838c1ed6644ba097b8",
deprecated=True,
)
version(
"2018.4",
sha256="6f2ee458c730994a8549d6b4f601ecfc9432731462f8bd4ffa35d330d9aaa891",
deprecated=True,
)
version(
"2018.3",
sha256="4423a49224972969c52af7b1f151579cea6ab52148d8d7cbae28c183520aa291",
deprecated=True,
)
version(
"2018.2",
sha256="4bdde8120c510b6543afb4b18f82551fddb11851f7edbd814aa24022c5d37857",
deprecated=True,
)
version(
"2018.1",
sha256="4d3533340499323fece83b4a2d4251fa856376f2426c541e00b8e6b4c0d705cd",
deprecated=True,
)
version(
"2018",
sha256="deb5d0b749a52a0c6083367b5f50a99e08003208d81954fb49e7009e1b1fd0e9",
deprecated=True,
)
version(
"2016.6",
sha256="bac0117d2cad21f9b94fe5b854fb9ae7435b098a6da4e732ee745f18e52473d7",
deprecated=True,
)
version(
"2016.5",
sha256="57db26c6d9af84710a1e0c47a1f5bf63a22641456448dcd2eeb556ebd14e0b7c",
deprecated=True,
)
version(
"2016.4",
sha256="4be9d3bfda0bdf3b5c53041e0b8344f7d22b75128759d9bfa9442fe65c289264",
deprecated=True,
)
version(
"2016.3",
sha256="7bf00e74a9d38b7cef9356141d20e4ba9387289cbbfd4d11be479ef932d77d27",
deprecated=True,
)
version(
"5.1.5",
sha256="c25266abf07690ecad16ed3996899b1d489cbb1ef733a1befb3b5c75c91a703e",
deprecated=True,
)
version(
"5.1.4",
sha256="0f3793d8f1f0be747cf9ebb0b588fb2b2b5dc5acc32c3046a7bee2d2c03437bc",
deprecated=True,
)
version(
"5.1.2",
sha256="39d6f1d7ae8ba38cea6089da40676bfa4049a49903d21551abc030992a58f304",
deprecated=True,
)
version(
"4.6.7",
sha256="6afb1837e363192043de34b188ca3cf83db6bd189601f2001a1fc5b0b2a214d9",
deprecated=True,
)
version(
"4.5.5",
sha256="e0605e4810b0d552a8761fef5540c545beeaf85893f4a6e21df9905a33f871ba",
deprecated=True,
)
depends_on("c", type="build") # generated
depends_on("cxx", type="build") # generated