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Lammps #80614

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wants to merge 4 commits into from
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Lammps #80614

wants to merge 4 commits into from

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ikervagyok
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Motivation for this change

Update to the latest stable release and make it compile with cmake instead of gnumake, as preferred by upstream.

Split from #79771

Things done

Update, change build system and enable more modules. Didn't test the modules' functionality, just startup.

  • Tested using sandboxing (nix.useSandbox on NixOS, or option sandbox in nix.conf on non-NixOS linux)
  • Built on platform(s)
    • NixOS
    • macOS
    • other Linux distributions
  • Tested via one or more NixOS test(s) if existing and applicable for the change (look inside nixos/tests)
  • Tested compilation of all pkgs that depend on this change using nix-shell -p nixpkgs-review --run "nixpkgs-review wip"
  • Tested execution of all binary files (usually in ./result/bin/)
  • Determined the impact on package closure size (by running nix path-info -S before and after)
  • Ensured that relevant documentation is up to date
  • Fits CONTRIBUTING.md.

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@doronbehar doronbehar left a comment

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Thanks for your contribution, I saw some very nice things. Could you please update the PR title to lammps: stable_22Aug2018 -> stable_7Aug2019?

let
withMPI = (mpi != null);

packages = [
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Could you perhaps make this configurable from callPackage? This could be nice if someone doesn't want all of the bells and whistles.

lammps_includes = "-DLAMMPS_EXCEPTIONS -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64";
withMPI = (mpi != null);
let
withMPI = (mpi != null);
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To make this consistent, you can put mpi in the arguments list and add it to the packages list

"user-fep" "user-manifold" "user-misc" "user-molfile" "user-reaxc"
"kokkos" "python"
]
++ stdenv.lib.optionals withMPI [ "mpiio" ];
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So you won't need this.

]
++ stdenv.lib.optionals withMPI [ "mpiio" ];

lammps_includes = [
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If this is always added, unconditionally to the cmakeFlags, without any other usage in mkDerivation you can put it inline in cmakeFlags. It'll be easier to read it that way.

in
stdenv.mkDerivation rec {
# LAMMPS has weird versioning converted to ISO 8601 format
version = "stable_22Aug2018";
version = "stable_7Aug2019";
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I saw upstream uses these weird version schemes,. (sigh). I tend to think perhaps we should use a 2019-08-07 instead? I wonder if nix would even detect this update as a new version..

configurePhase = ''
cd src
for pack in ${stdenv.lib.concatStringsSep " " packages}; do make "yes-$pack" SHELL=$SHELL; done
patchPhase = ''
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Suggested change
patchPhase = ''
prePatch = ''

@@ -1,54 +1,63 @@
{ stdenv, fetchFromGitHub
, libpng, gzip, fftw, openblas
, cmake, pkgconfig, python2
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I think python3 is supported, see lammps/lammps#979 .

mkdir -p $out/bin $out/include $out/lib
cmakeFlags = with stdenv;
map (pkg: "-DPKG_${lib.toUpper pkg}=yes") packages
++ lib.optionals withMPI [ "-DBUILD_MPI=yes" ]
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Continuing the idea of putting mpi in the packages list, perhaps here, you can check if "mpi" exists in packages and add this cmake flag accordingly.

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stale bot commented Sep 9, 2020

Hello, I'm a bot and I thank you in the name of the community for your contributions.

Nixpkgs is a busy repository, and unfortunately sometimes PRs get left behind for too long. Nevertheless, we'd like to help committers reach the PRs that are still important. This PR has had no activity for 180 days, and so I marked it as stale, but you can rest assured it will never be closed by a non-human.

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@stale stale bot added the 2.status: stale https://github.com/NixOS/nixpkgs/blob/master/.github/STALE-BOT.md label Sep 9, 2020
@stale stale bot removed the 2.status: stale https://github.com/NixOS/nixpkgs/blob/master/.github/STALE-BOT.md label Oct 3, 2020
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3 participants