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mopac: init at 22.0.6

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This commit is contained in:
Phillip Seeber 2023-02-06 16:53:51 +01:00
parent 2863b0bf50
commit 2051d47229
2 changed files with 45 additions and 0 deletions
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43
pkgs/applications/science/chemistry/mopac/default.nix Normal file
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@ -0,0 +1,43 @@
{ stdenv
, lib
, gfortran
, fetchFromGitHub
, cmake
, blas
, lapack
, python3Packages
}:
assert blas.isILP64 == lapack.isILP64;
stdenv.mkDerivation rec {
pname = "mopac";
version = "22.0.6";
src = fetchFromGitHub {
owner = "openmopac";
repo = pname;
rev = "v${version}";
hash = "sha256-j4AP3tki+Ep9Pv+pDg8TwCiJvpF2j5npW3Kpat+7gGg=";
};
nativeBuildInputs = [ gfortran cmake ];
buildInputs = [ blas lapack ];
checkInputs = with python3Packages; [ python numpy ];
doCheck = true;
preCheck = ''
export OMP_NUM_THREADS=2
'';
meta = with lib; {
description = "Semiempirical quantum chemistry";
homepage = "https://github.com/openmopac/mopac";
license = licenses.lgpl3Plus;
platforms = platforms.linux;
maintainers = with maintainers; [ sheepforce markuskowa ];
};
}

2
pkgs/top-level/all-packages.nix
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@ -36021,6 +36021,8 @@ with pkgs;
molden = callPackage ../applications/science/chemistry/molden { };
mopac = callPackage ../applications/science/chemistry/mopac { };
octopus = callPackage ../applications/science/chemistry/octopus { };
openlp = libsForQt5.callPackage ../applications/misc/openlp { };