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Lammps #80614
Lammps #80614
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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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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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Motivation for this change
Update to the latest stable release and make it compile with
cmake
instead ofgnumake
, 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.
sandbox
innix.conf
on non-NixOS linux)nix-shell -p nixpkgs-review --run "nixpkgs-review wip"
./result/bin/
)nix path-info -S
before and after)