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