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base repository: NixOS/nixpkgs
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  • 3 commits
  • 1 file changed
  • 3 contributors

Commits on Oct 7, 2019

  1. gromacs: 2019.3 -> 2019.4 

    Semi-automatic update generated by
https://github.com/ryantm/nixpkgs-update tools. This update was made
based on information from
https://repology.org/metapackage/gromacs/versions
    @r-ryantm
    r-ryantm committed Oct 7, 2019
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    8c6ee4f View commit details

  2. gromacs: add perl to buildInputs

    @markuskowa
    markuskowa committed Oct 7, 2019

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    markuskowa Markus Kowalewski
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    ea45dc1 View commit details

  3. Merge pull request #70602 from r-ryantm/auto-update/gromacs 

    gromacs: 2019.3 -> 2019.4
    @markuskowa
    markuskowa authored Oct 7, 2019

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Showing with 13 additions and 12 deletions.
  1. +13 −12 pkgs/applications/science/molecular-dynamics/gromacs/default.nix
25 changes: 13 additions & 12 deletions pkgs/applications/science/molecular-dynamics/gromacs/default.nix
View file
Original file line number Diff line number Diff line change
@@ -1,27 +1,28 @@

{ 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-2019.4";

src = fetchurl {
url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.3.tar.gz";
sha256 = "0wvm6lj4hbasl2qkjcpicqjh7abxji4196dd2hmwlyivpycaa4a2";
url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.4.tar.gz";
sha256 = "0rqqrbjrdhprlw2z6cqid59xwxfdx05ikvywppvdp8f8vzp6chxs";
};

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
${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" }