gromacs v2022.3

[regro-cf-autotick-bot]

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• [ ] Dependencies have been updated if changed: see upstream
• [ ] Tests have passed
• [ ] Updated license if changed and license_file is packaged

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Pending Dependency Version Updates

Here is a list of all the pending dependency version updates for this repo. Please double check all dependencies before merging.

Name	Upstream Version	Current Version
ctng-compilers	12.1.0

Dependency Analysis

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[conda-forge-linter]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

[junghans]

While we are at it, can we add -DGMX_INSTALL_LEGACY_API=ON to the cmake options for https://github.com/conda-forge/votca-feedstock/pull/9 (and https://github.com/votca/votca/issues/1002).

[douglowe]

While we are at it, can we add -DGMX_INSTALL_LEGACY_API=ON to the cmake options for conda-forge/votca-feedstock#9 (and votca/votca#1002).

I'll have a look at the build scripts - I think we could probably add this for you.

[eirrgang]

While we are at it, can we add -DGMX_INSTALL_LEGACY_API=ON to the cmake options for conda-forge/votca-feedstock#9 (and votca/votca#1002).

I'll have a look at the build scripts - I think we could probably add this for you.

Along those lines, is there a facility for identifying and fixing the recorded toolchain details? Historically, the conda builds of gromacs report invalid tool chains with gmx --version and in the installed ...hints.cmake file, so client software (such as by using FindGROMACS.cmake) always gets reported errors of some sort or another.

(@junghans how does the conda-forge votca handle this? Does it just use an arbitrary compiler and not run the check_compiler() function?)

[junghans]

(@junghans how does the conda-forge votca handle this? Does it just use an arbitrary compiler and not run the check_compiler() function?)

VOTCA's CMake runs check_cxx_compiler_flag(), but we haven't seen any problems with gromacs yet.

[eirrgang]

(@junghans how does the conda-forge votca handle this? Does it just use an arbitrary compiler and not run the check_compiler() function?)

VOTCA's CMake runs check_cxx_compiler_flag(), but we haven't seen any problems with gromacs yet.

Sorry. I was vague and inaccurate. Historically, GROMACS recommended that client software run gromacs_check_compiler(CXX) as in https://gitlab.com/gromacs/gromacs/-/blob/main/share/template/CMakeLists.txt.template, but this generally hasn't worked when gromacs was installed with conda (because the embedded toolchain paths are as seen during the isolated conda-build).

I'm assuming VOTCA doesn't use the gromacs_check_compiler(), then. Do you do anything else to ensure a compatible toolchain? Maybe it just tend to work fine with default conda build tools?

[junghans]

I'm assuming VOTCA doesn't use the gromacs_check_compiler(), then. Do you do anything else to ensure a compatible toolchain? Maybe it just tend to work fine with default conda build tools?

Correct, we only run find_package(GROMACS) and we just hope conda/rpm/the packager is using the same build tools.