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59 lines
1.1 KiB
Nix
59 lines
1.1 KiB
Nix
{
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buildPythonPackage,
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python,
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simple-dftd3,
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cffi,
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numpy,
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toml,
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qcengine,
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pyscf,
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ase,
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pytestCheckHook,
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}:
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buildPythonPackage {
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format = "setuptools";
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inherit (simple-dftd3)
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pname
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version
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src
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meta
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;
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# pytest is also required for installation, not only testing
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nativeBuildInputs = [ pytestCheckHook ];
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buildInputs = [ simple-dftd3 ];
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propagatedBuildInputs = [
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cffi
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numpy
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toml
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];
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checkInputs = [
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ase
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qcengine
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pyscf
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];
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preConfigure = ''
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cd python
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'';
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# The compiled CFFI is not placed correctly before pytest invocation
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preCheck = ''
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find . -name "_libdftd3*" -exec cp {} ./dftd3/. \;
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'';
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pythonImportsCheck = [ "dftd3" ];
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doCheck = true;
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# Parameters need to be present in the python site packages directory, but they
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# are originally only present in the fortran package. This is a consequence of
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# building the python bindings separately from the fortran library.
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postInstall = ''
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ln -s ${simple-dftd3}/share/s-dftd3/parameters.toml $out/${python.sitePackages}/dftd3/.
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'';
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}
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