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{ buildPythonPackage
, meson
, ninja
, pkg-config
, tblite
, numpy
, simple-dftd3
, cffi
, gfortran
, blas
, lapack
, mctc-lib
, mstore
, toml-f
, multicharge
, dftd4
}:
buildPythonPackage {
inherit (tblite) pname version src meta;
nativeBuildInputs = [
tblite
meson
ninja
pkg-config
gfortran
mctc-lib
];
buildInputs = [
tblite
simple-dftd3
blas
lapack
mctc-lib
mstore
toml-f
multicharge
dftd4
];
propagatedBuildInputs = [ tblite simple-dftd3 cffi numpy ];
# Add multicharge to the meson deps; otherwise we get missing mod_multicharge errors
patches = [ ./0001-fix-multicharge-dep-needed-for-static-compilation.patch ];
format = "other";
pythonImportsCheck = [ "tblite" "tblite.interface" ];
configurePhase = ''
runHook preConfigure
meson setup build -Dpython=true --prefix=$out
cd build
runHook postConfigure
'';
}
|