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Merge pull request #91611 from HaoZeke/add-dSEAMS

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d-SEAMS,rang: Init at 1.0.1, 3.0.1
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markuskowa 2020-08-16 00:16:26 +02:00 committed by GitHub
commit 29d94cda6f
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4 changed files with 61 additions and 0 deletions
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4
maintainers/maintainer-list.nix
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@ -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";

34
pkgs/applications/science/chemistry/d-seams/default.nix Normal file
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@ -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 ];
};
}

19
pkgs/development/libraries/rang/default.nix Normal file
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@ -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 ];
};
}

4
pkgs/top-level/all-packages.nix
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@ -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 { };