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| author | Alyssa Ross <hi@alyssa.is> | 2020-01-11 23:37:02 +0000 |
|---|---|---|
| committer | Alyssa Ross <hi@alyssa.is> | 2020-01-11 23:41:30 +0000 |
| commit | 6c557e3f1c28cf87e9fba232811d6875dd1399c1 (patch) | |
| tree | 035a071d5d8980df6de0fa42e2ef8fc0cce7055e /nixpkgs/pkgs/applications/science/molecular-dynamics | |
| parent | da7500bc026e937ac7fce7b50f67a0e1765737a7 (diff) | |
| parent | e4134747f5666bcab8680aff67fa3b63384f9a0f (diff) | |
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Merge commit 'e4134747f5666bcab8680aff67fa3b63384f9a0f'
Diffstat (limited to 'nixpkgs/pkgs/applications/science/molecular-dynamics')
| -rw-r--r-- | nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix | 53 |
1 files changed, 32 insertions, 21 deletions
diff --git a/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix index d00b59307c52..7536d071f6b3 100644 --- a/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix +++ b/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix @@ -1,35 +1,46 @@ - -{ stdenv, fetchurl, cmake, - singlePrec ? true, - mpiEnabled ? false, - fftw, - openmpi +{ stdenv +, fetchurl +, cmake +, singlePrec ? true +, mpiEnabled ? false +, fftw +, openmpi +, perl }: - stdenv.mkDerivation { - name = "gromacs-2019.3"; + name = "gromacs-2020"; src = fetchurl { - url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.3.tar.gz"; - sha256 = "0wvm6lj4hbasl2qkjcpicqjh7abxji4196dd2hmwlyivpycaa4a2"; + url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2020.tar.gz"; + sha256 = "00ds83n5wnm7g7wq91jycp8h82vnam5b4rwg3fv9rk9x5ca5czj7"; }; - buildInputs = [cmake fftw] + nativeBuildInputs = [ cmake ]; + buildInputs = [ fftw perl ] ++ (stdenv.lib.optionals mpiEnabled [ openmpi ]); - cmakeFlags = '' - ${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"} - ${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE - -DGMX_CPU_ACCELERATION:STRING=SSE4.1 - -DGMX_OPENMP:BOOL=TRUE - -DGMX_THREAD_MPI:BOOL=FALSE" - else "-DGMX_MPI:BOOL=FALSE" } - ''; + cmakeFlags = ( + if singlePrec then [ + "-DGMX_DOUBLE=OFF" + ] else [ + "-DGMX_DOUBLE=ON" + "-DGMX_DEFAULT_SUFFIX=OFF" + ] + ) ++ ( + if mpiEnabled then [ + "-DGMX_MPI:BOOL=TRUE" + "-DGMX_CPU_ACCELERATION:STRING=SSE4.1" + "-DGMX_OPENMP:BOOL=TRUE" + "-DGMX_THREAD_MPI:BOOL=FALSE" + ] else [ + "-DGMX_MPI:BOOL=FALSE" + ] + ); meta = with stdenv.lib; { - homepage = "http://www.gromacs.org"; - license = licenses.gpl2; + homepage = "http://www.gromacs.org"; + license = licenses.gpl2; description = "Molecular dynamics software package"; longDescription = '' GROMACS is a versatile package to perform molecular dynamics, |