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{ lib
, stdenv
, fetchFromGitHub
, autoreconfHook
, makeWrapper
, fftw
, lapack
, openblas
, runCommandLocal
, raspa
, raspa-data
}:
stdenv.mkDerivation rec {
pname = "raspa";
version = "2.0.47";
src = fetchFromGitHub {
owner = "iRASPA";
repo = "RASPA2";
rev = "v${version}";
hash = "sha256-i8Y+pejiOuyPNJto+/0CmRoAnMljCrnDFx8qDh4I/68=";
};
nativeBuildInputs = [
autoreconfHook
makeWrapper
];
buildInputs = [
fftw
lapack
openblas
];
# Prepare for the Python binding packaging.
strictDeps = true;
enableParallelBuilding = true;
preAutoreconf = ''
mkdir "m4"
'';
postAutoreconf = ''
automake --add-missing
autoconf
'';
doCheck = true;
# Wrap with RASPA_DIR
# so that users can run $out/bin/simulate directly
# without the need of a `run` srcipt.
postInstall = ''
wrapProgram "$out/bin/simulate" \
--set RASPA_DIR "$out"
'';
passthru.tests.run-an-example = runCommandLocal "raspa-test-run-an-example" { }
''
set -eu -o pipefail
exampleDir="${raspa-data}/share/raspa/examples/Basic/1_MC_Methane_in_Box"
exampleDirWritable="$(basename "$exampleDir")"
cp -rT "$exampleDir" "./$exampleDirWritable"
chmod u+rw -R "$exampleDirWritable"
cd "$exampleDirWritable"
${raspa}/bin/simulate
touch "$out"
'';
meta = with lib; {
description = "A general purpose classical molecular simulation package";
homepage = "https://iraspa.org/raspa/";
license = licenses.mit;
platforms = platforms.all;
maintainers = with maintainers; [ ShamrockLee ];
mainProgram = "simulate";
};
}
|