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{ clangStdenv, fetchFromGitHub, fetchpatch, catch2, rang, fmt, yaml-cpp, cmake
, eigen, lua, luaPackages, liblapack, blas, lib, boost, gsl }:
clangStdenv.mkDerivation rec {
version = "1.0.1";
pname = "d-SEAMS";
src = fetchFromGitHub {
owner = "d-SEAMS";
repo = "seams-core";
rev = "v${version}";
sha256 = "03zhhl9vhi3rhc3qz1g3zb89jksgpdlrk15fcr8xcz8pkj6r5b1i";
};
patches = [
(fetchpatch {
name = "use_newer_cxxopts_which_builds_with_clang11.patch";
url = "https://github.com/d-SEAMS/seams-core/commit/f6156057e43d0aa1a0df9de67d8859da9c30302d.patch";
hash = "sha256-PLbT1lqdw+69lIHH96MPcGRjfIeZyb88vc875QLYyqw=";
})
];
nativeBuildInputs = [ cmake lua luaPackages.luafilesystem ];
buildInputs = [ fmt rang yaml-cpp eigen catch2 boost gsl liblapack blas ];
meta = with lib; {
description =
"d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations";
mainProgram = "yodaStruct";
longDescription = ''
d-SEAMS, is a free and open-source postprocessing engine for the analysis
of molecular dynamics trajectories, which is specifically able to
qualitatively classify ice structures in both strong-confinement and bulk
systems. The engine is in C++, with extensions via the Lua scripting
interface.
'';
homepage = "https://dseams.info";
license = licenses.gpl3Plus;
platforms = [ "x86_64-linux" ];
maintainers = [ maintainers.HaoZeke ];
};
}
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