diff options
Diffstat (limited to 'nixpkgs/pkgs/applications/science/chemistry/d-seams/default.nix')
-rw-r--r-- | nixpkgs/pkgs/applications/science/chemistry/d-seams/default.nix | 34 |
1 files changed, 34 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/applications/science/chemistry/d-seams/default.nix b/nixpkgs/pkgs/applications/science/chemistry/d-seams/default.nix new file mode 100644 index 00000000000..1c639563757 --- /dev/null +++ b/nixpkgs/pkgs/applications/science/chemistry/d-seams/default.nix @@ -0,0 +1,34 @@ +{ clangStdenv, stdenv, fetchFromGitHub, catch2, rang, fmt, libyamlcpp, cmake +, eigen, lua, luaPackages, liblapack, blas, lib, boost, gsl }: + +clangStdenv.mkDerivation rec { + version = "v1.0.1"; + pname = "d-SEAMS"; + + src = fetchFromGitHub { + owner = "d-SEAMS"; + repo = "seams-core"; + rev = "v1.0.1"; + sha256 = "03zhhl9vhi3rhc3qz1g3zb89jksgpdlrk15fcr8xcz8pkj6r5b1i"; + }; + + enableParallelBuilding = true; + nativeBuildInputs = [ cmake lua luaPackages.luafilesystem ]; + buildInputs = [ fmt rang libyamlcpp eigen catch2 boost gsl liblapack blas ]; + + meta = with stdenv.lib; { + description = + "d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations"; + 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 ]; + }; +} |