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gromacs: build with legacy api #126931

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Mar 29, 2023
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gromacs: build with legacy api #126931

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484b0aa
gromacs: build with legacy/c/c++ API
junghans Mar 28, 2023
f838ea2
gromacs: update 2023 bottle.
BrewTestBot Mar 29, 2023
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1 change: 1 addition & 0 deletions Formula/gromacs.rb
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Original file line number Diff line number Diff line change
Expand Up @@ -54,6 +54,7 @@ def install
args = %W[
-DGROMACS_CXX_COMPILER=#{cxx}
-DGMX_VERSION_STRING_OF_FORK=#{tap.user}
-DGMX_INSTALL_LEGACY_API=ON
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Does the legacy API replace the modern API?

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There is no new API (yet), the main thing the switch does is to install the header files.

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I'm confused: why would you install this without any headers? It seems very odd for the default build to install things without the headers.

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@eirrgang eirrgang Mar 29, 2023 •
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why would you install this without any headers?

Primarily, the project provides a (suite of) command line tool(s).

Several libraries with various degrees of support are also bundled. One of them (libgmxapi) is enabled by default and installs gmxapi/ headers. The oldest (libgromacs) is primarily for internal use to support the command line tool(s). Some of its headers are available, optionally (the gromacs/ headers), but it is not well-supported for use by external software.

]
# Force SSE2/SSE4.1 for compatibility when building Intel bottles
args << "-DGMX_SIMD=#{MacOS.version.requires_sse41? ? "SSE4.1" : "SSE2"}" if Hardware::CPU.intel? && build.bottle?
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