37 lines
851 B
Nix
37 lines
851 B
Nix
{ buildPythonPackage, lib, fetchPypi, pyyaml, qcelemental, pydantic
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, py-cpuinfo, psutil, pytest-runner, pytest, pytest-cov
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} :
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buildPythonPackage rec {
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pname = "qcengine";
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version = "0.20.0";
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checkInputs = [
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pytest-runner
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pytest-cov
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pytest
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];
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propagatedBuildInputs = [
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pyyaml
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qcelemental
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pydantic
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py-cpuinfo
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psutil
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];
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src = fetchPypi {
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inherit pname version;
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sha256 = "5b405efb4b6ebe81e7f991b360126a4f61c2768ceed6027346e2b8ef3f57ef39";
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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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