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{ stdenv
, lib
, fetchFromGitHub
, cmake
, gfortran
, hdf5
, python3
, emacs
, swig
}:
stdenv.mkDerivation rec {
pname = "trexio";
version = "2.4.2";
src = fetchFromGitHub {
owner = "TREX-CoE";
repo = pname;
rev = "v${version}";
hash = "sha256-SE5cylLThpwDWyAcQZgawcdYGc/8iiIwL6EyQ+hOIYY=";
};
postPatch = ''
patchShebangs tools/*
'';
nativeBuildInputs = [
cmake
gfortran
emacs
swig
python3
];
buildInputs = [
hdf5
];
outputs = [ "out" "dev" ];
doCheck = true;
meta = with lib; {
description = "File format and library for the storage of quantum chemical wave functions";
homepage = "https://trex-coe.github.io/trexio/";
downloadPage = "https://github.com/TREX-CoE/trexio";
license = licenses.bsd3;
maintainers = [ maintainers.sheepforce ];
};
}
|