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65 lines
1.8 KiB
Nix
65 lines
1.8 KiB
Nix
{ stdenv, fetchurl, requireFile, autoPatchelfHook, makeWrapper, python3, attrsToList, gnused }:
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let
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potcar = requireFile
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{
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name = "POTCAR";
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sha256 = "01adpp9amf27dd39m8svip3n6ax822vsyhdi6jn5agj13lis0ln3";
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hashMode = "recursive";
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message = "POTCAR not found.";
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};
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unwrapped = stdenv.mkDerivation rec
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{
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pname = "vaspkit-unwrapped";
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version = "1.5.1";
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buildInputs = [ autoPatchelfHook stdenv.cc.cc ];
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src = fetchurl
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{
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url = "mirror://sourceforge/vaspkit/Binaries/vaspkit.${version}.linux.x64.tar.gz";
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sha256 = "1cbj1mv7vx18icwlk9d2vfavsfd653943xg2ywzd8b7pb43xrfs1";
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};
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installPhase =
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''
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runHook preInstall
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mkdir -p $out
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cp -r * $out
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runHook postInstall
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'';
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};
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python = python3.withPackages (pythonPackages: with pythonPackages; [ numpy scipy matplotlib ]);
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envirmentVariables =
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{
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LDA_PATH = "${potcar}/PAW_LDA";
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PBE_PATH = "${potcar}/PAW_PBE";
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GGA_PATH = "${potcar}/PAW_PW91";
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VASPKIT_UTILITIES_PATH = "${unwrapped}/utilities";
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PYTHON_BIN = "${python}/bin/python";
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AUTO_PLOT = ".TRUE.";
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};
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in
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stdenv.mkDerivation rec
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{
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pname = "vaspkit";
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inherit (unwrapped) version;
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phases = [ "installPhase" ];
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buildInputs = [ makeWrapper ];
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nativeBuildInputs = [ gnused ];
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replaceEnv = builtins.concatStringsSep "" (map
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(variable: ''sed 's|\(${variable.name}\s*=\s*\)\(\S\+\)|\1${variable.value}|g' -i $out/.vaspkit'' + "\n")
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(attrsToList envirmentVariables));
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installPhase =
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''
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runHook preInstall
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# setup ~/.vaspkit
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mkdir -p $out
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cp ${unwrapped}/how_to_set_environment_variables $out/.vaspkit
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# setup wrapper
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makeWrapper ${unwrapped}/bin/vaspkit $out/bin/vaspkit --set HOME $out;
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''
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+ replaceEnv
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+ ''
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runHook postInstall
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'';
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}
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