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{ lib
, buildPythonPackage
, pythonAtLeast
, fetchpatch
, meson
, ninja
, pkg-config
, tblite
, numpy
, simple-dftd3
, cffi
, gfortran
, blas
, lapack
, mctc-lib
, mstore
, toml-f
, multicharge
, dftd4
, setuptools
}:
buildPythonPackage {
inherit (tblite) pname version src meta;
nativeBuildInputs = [
tblite
meson
ninja
pkg-config
gfortran
mctc-lib
] ++ lib.optionals (pythonAtLeast "3.12") [
setuptools
];
buildInputs = [
tblite
simple-dftd3
blas
lapack
mctc-lib
mstore
toml-f
multicharge
dftd4
];
propagatedBuildInputs = [ tblite simple-dftd3 cffi numpy ];
patches = [
# Add multicharge to the meson deps; otherwise we get missing mod_multicharge errors
./0001-fix-multicharge-dep-needed-for-static-compilation.patch
# Toml-f 0.4.0 compatibility https://github.com/tblite/tblite/pull/108
(fetchpatch {
url = "https://github.com/tblite/tblite/commit/e4255519b58a5198a5fa8f3073bef1c78a4bbdbe.diff";
hash = "sha256-BMwYsdWfK+vG3BFgzusLYfwo0WXrYSPxJoEJIyOvbPg=";
})
];
format = "other";
pythonImportsCheck = [ "tblite" "tblite.interface" ];
mesonFlags = [ "-Dpython=true" ];
}
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