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Update containers for Linux CI builds #554

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merged 7 commits into from
Aug 20, 2023
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Adding a new container based on CentOS Stream 9, with a package selection equivalent to the pre-existing CentOS 7 container. Although CentOS 7 supports some recent GCC versions, the rest of the OS is quite ancient.

Note: there is a continuing discussion about Red Hat Enterprise Linux, its clones, and other distributions such as Debian or Ubuntu. The choice of CentOS 9 in this PR is only intended out of convenience.

With the addition of GCC 12 and Clang 16 alongside the older 4.8 and 3.3, there is a better mix of old and new compilers to test on. For now the backends are still built on CentOS 7, because some regression tests fail slightly (1.0e-5), but otherwise all backends will build and run on the newer container as well.

Notably, when VMD is built with GCC 11, it will assume the default standard, which is C++17, i.e. no patching is needed to build VMD in compliance with modern C++. Maybe we could add Lepton to the build test as well?

Input welcome from all. @HubLot specifically should comment on whether we should build GROMACS on CentOS 9 or wait to change that until the MDModules interface is merged here.

@giacomofiorin giacomofiorin added the maintenance No user-visible effects label Jul 19, 2023
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HubLot commented Jul 28, 2023

Hi,

I'm definitively in favor of compiling GROMACS on a more recent distro. CentOS 9 is great.

@giacomofiorin giacomofiorin force-pushed the update-containers branch 2 times, most recently from 87683e4 to 49ad3ac Compare August 20, 2023 13:57
@giacomofiorin giacomofiorin merged commit e571f47 into master Aug 20, 2023
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@giacomofiorin giacomofiorin deleted the update-containers branch August 21, 2023 07:34
@giacomofiorin giacomofiorin mentioned this pull request Aug 5, 2024
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