diff --git a/maintainers/maintainer-list.nix b/maintainers/maintainer-list.nix index e717d74ca6e..ac62a53258a 100644 --- a/maintainers/maintainer-list.nix +++ b/maintainers/maintainer-list.nix @@ -3253,6 +3253,10 @@ github = "haozeke"; githubId = 4336207; name = "Rohit Goswami"; + keys = [{ + longkeyid = "rsa4096/0x9CCCE36402CB49A6"; + fingerprint = "74B1 F67D 8E43 A94A 7554 0768 9CCC E364 02CB 49A6"; + }]; }; haslersn = { email = "haslersn@fius.informatik.uni-stuttgart.de"; diff --git a/pkgs/applications/science/chemistry/d-seams/default.nix b/pkgs/applications/science/chemistry/d-seams/default.nix new file mode 100644 index 00000000000..1c639563757 --- /dev/null +++ b/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 ]; + }; +} diff --git a/pkgs/development/libraries/rang/default.nix b/pkgs/development/libraries/rang/default.nix new file mode 100644 index 00000000000..b3d300baca2 --- /dev/null +++ b/pkgs/development/libraries/rang/default.nix @@ -0,0 +1,19 @@ +{ stdenv, fetchFromGitHub, cmake }: +stdenv.mkDerivation rec { + pname = "rang"; + version = "v3.1.0"; + src = fetchFromGitHub { + "owner" = "agauniyal"; + repo = "rang"; + "rev" = "cabe04d6d6b05356fa8f9741704924788f0dd762"; + "sha256" = "0v2pz0l2smagr3j4abjccshg4agaccfz79m5ayvrvqq5d4rlds0s"; + }; + nativeBuildInputs = [ cmake ]; + meta = with stdenv.lib; { + description = + "A Minimal, Header only Modern c++ library for terminal goodies"; + homepage = "https://agauniyal.github.io/rang/"; + license = licenses.unlicense; + maintainers = [ maintainers.HaoZeke ]; + }; +} diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix index e18ffb2b72e..acc56803d5a 100644 --- a/pkgs/top-level/all-packages.nix +++ b/pkgs/top-level/all-packages.nix @@ -14016,6 +14016,8 @@ in libyamlcpp = callPackage ../development/libraries/libyaml-cpp { }; + rang = callPackage ../development/libraries/rang { }; + libyamlcpp_0_3 = pkgs.libyamlcpp.overrideAttrs (oldAttrs: { src = pkgs.fetchurl { url = "https://github.com/jbeder/yaml-cpp/archive/release-0.3.0.tar.gz"; @@ -25129,6 +25131,8 @@ in eigen = eigen2; }; + d-seams = callPackage ../applications/science/chemistry/d-seams {}; + gwyddion = callPackage ../applications/science/chemistry/gwyddion {}; jmol = callPackage ../applications/science/chemistry/jmol { };