40 lines
809 B
Nix
40 lines
809 B
Nix
{ buildPythonPackage
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, lib
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, fetchPypi
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, psutil
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, py-cpuinfo
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, pydantic
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, pyyaml
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, qcelemental
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, pytestCheckHook
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}:
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buildPythonPackage rec {
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pname = "qcengine";
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version = "0.22.0";
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checkInputs = [ pytestCheckHook ];
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propagatedBuildInputs = [
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psutil
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py-cpuinfo
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pydantic
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pyyaml
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qcelemental
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];
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src = fetchPypi {
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inherit pname version;
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sha256 = "685a08247b561ed1c7a7b42e68293f90b412e83556626304a3f826a15be51308";
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};
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doCheck = true;
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meta = with lib; {
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description = "Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry";
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homepage = "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/";
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license = licenses.bsd3;
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platforms = [ "x86_64-linux" ];
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maintainers = [ maintainers.sheepforce ];
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};
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}
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