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gromacs: build with legacy api #126931

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merged 2 commits into from
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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16 changes: 9 additions & 7 deletions Formula/gromacs.rb
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Original file line number Diff line number Diff line change
Expand Up @@ -11,13 +11,14 @@ class Gromacs < Formula
end

bottle do
sha256 arm64_ventura: "121ee4296691d422344e7295ad0606fa5cfcd3504534a142d6fc89308726fd0a"
sha256 arm64_monterey: "549c85b8dd66ff7d86147fa072ca6de0c56545a1c6a4b9c5cf47d511bd3c991e"
sha256 arm64_big_sur: "fe588294099d3a2301f7a47aeda12966158e43904567cf2080aca2bdf81a4063"
sha256 ventura: "c7fa552af63e395219c8cd24517f989dbe97e9df29e80ae68bb4a840d12110dd"
sha256 monterey: "fcfd520513c4d0a9f79e19edac79c7752b0b0d52e135316e1dd8a29d50cebdaf"
sha256 big_sur: "2f938fdeb2415927628d65b8cbd51c51cd18087930bdee7c67dd0629508e09b3"
sha256 x86_64_linux: "78b8768a142696cb544b02356a8071e849193368b78f880e14e7ec3161ae3e31"
rebuild 1
sha256 arm64_ventura: "5610ea14f509d07dd8a40c85effd62fe77ea56c2453beb5949a3c9c426986887"
sha256 arm64_monterey: "bda232518e1cbff5479f5368c1d836b8ca8fff3eafda291cb48e3e0e206d9d37"
sha256 arm64_big_sur: "33d2718d8a2fa1bd9bc92eed6685191684fb594be5ce1322b2009725f4d39b52"
sha256 ventura: "34e8b2cf4964d9c6e6b0bd778a64b8011429aadfa0e9a4485bc6cc4d40f261b5"
sha256 monterey: "fcc9c73467fc316aa8d7e038d36f93a812b7066321aae37c852c2e9bdfbb218f"
sha256 big_sur: "67f74c6c8fde47489f5b068296e82b0d1f988f82620a061dece12178493e91ec"
sha256 x86_64_linux: "f2b6756ebd07aa2d147d4d764c88c8b5ae82b7610077d11c9ae0bb256f78c8c5"
end

depends_on "cmake" => :build
Expand Down Expand Up @@ -54,6 +55,7 @@ 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?
Expand Down