Merge pull request #284057 from sheepforce/dftd3-python
simple-dftd3: add python bindings
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commit
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{ buildPythonPackage
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, pkg-config
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, meson
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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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inherit (simple-dftd3) pname version src meta;
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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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}
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@ -13278,6 +13278,10 @@ self: super: with self; {
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simplesat = callPackage ../development/python-modules/simplesat { };
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simplesat = callPackage ../development/python-modules/simplesat { };
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simple-dftd3 = callPackage ../development/libraries/science/chemistry/simple-dftd3/python.nix {
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inherit (pkgs) simple-dftd3;
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};
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simple-di = callPackage ../development/python-modules/simple-di { };
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simple-di = callPackage ../development/python-modules/simple-di { };
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simple-rest-client = callPackage ../development/python-modules/simple-rest-client { };
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simple-rest-client = callPackage ../development/python-modules/simple-rest-client { };
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