d-seams: 1.0.1 -> 2.10.0

This commit is contained in:
Rafael Ieda
2026-09-13 13:19:46 -03:00
parent 3601590bb2
commit e812cddc97
2 changed files with 36 additions and 68 deletions

View File

@@ -1,11 +0,0 @@
diff --git a/src/include/external/cxxopts.hpp b/src/include/external/cxxopts.hpp
--- a/src/include/external/cxxopts.hpp
+++ b/src/include/external/cxxopts.hpp
@@ -26,6 +26,7 @@ THE SOFTWARE.
#define CXXOPTS_HPP_INCLUDED
#include <cctype>
+#include <cstdint>
#include <cstring>
#include <exception>
#include <iostream>

View File

@@ -1,78 +1,57 @@
{
clangStdenv,
fetchFromGitHub,
fetchpatch,
catch2,
rang,
fmt,
yaml-cpp,
cmake,
eigen,
lua,
luaPackages,
liblapack,
blas,
lib,
boost,
gsl,
stdenv,
fetchFromGitHub,
meson,
ninja,
pkg-config,
eigen,
blas,
lapack,
catch2_3,
}:
clangStdenv.mkDerivation rec {
version = "1.0.1";
pname = "d-SEAMS";
strictDeps = false;
stdenv.mkDerivation (finalAttrs: {
pname = "d-seams";
version = "2.10.0";
src = fetchFromGitHub {
owner = "d-SEAMS";
repo = "seams-core";
rev = "v${version}";
sha256 = "03zhhl9vhi3rhc3qz1g3zb89jksgpdlrk15fcr8xcz8pkj6r5b1i";
tag = "v${finalAttrs.version}";
hash = "sha256-gtDD0Nc3pC+7eLtH8h+c7j1E9OSGwUWip+Nu0LTOEmw=";
};
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=";
})
# Add missing <cstdint> include for uint8_t in vendored cxxopts.
./cxxopts-cstdint.patch
];
postPatch = ''
substituteInPlace CMakeLists.txt \
--replace-fail "cmake_minimum_required(VERSION 3.0 FATAL_ERROR)" "cmake_minimum_required(VERSION 3.10)"
'';
doCheck = true;
strictDeps = true;
__structuredAttrs = true;
nativeBuildInputs = [
cmake
lua
luaPackages.luafilesystem
meson
ninja
pkg-config
];
buildInputs = [
fmt
rang
yaml-cpp
eigen
catch2
boost
gsl
liblapack
blas
lapack
catch2_3
];
mesonFlags = [
"-Dwith_gpulite=disabled"
"-Dwith_ira=disabled"
"-Dwith_sphericart=disabled"
"-Dwith_nauty=disabled"
];
meta = {
description = "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 = lib.licenses.gpl3Plus;
platforms = [ "x86_64-linux" ];
maintainers = [ ];
license = lib.licenses.mit;
maintainers = with lib.maintainers; [ iedame ];
platforms = lib.platforms.linux;
mainProgram = "seams";
};
}
})