47 lines
816 B
Nix
47 lines
816 B
Nix
{ buildPythonPackage
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, lib
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, fetchFromGitHub
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, numpy
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, scipy
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, ase
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, joblib
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, sparse
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, pybind11
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, scikit-learn
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, pytestCheckHook
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}:
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buildPythonPackage rec {
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name = "dscribe";
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version = "2.1.1";
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src = fetchFromGitHub {
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owner = "singroup";
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repo = "dscribe";
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rev = "v${version}";
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fetchSubmodules = true; # Bundles a specific version of Eigen
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hash = "sha256-2JY24cR2ie4+4svVWC4rm3Iy6Wfg0n2vkINz032kPWc=";
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};
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pyproject = true;
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build-system = [
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pybind11
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];
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dependencies = [
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numpy
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scipy
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ase
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joblib
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sparse
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scikit-learn
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];
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meta = with lib; {
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description = "Machine learning descriptors for atomistic systems";
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homepage = "https://github.com/SINGROUP/dscribe";
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license = licenses.asl20;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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