646b892680
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45 lines
813 B
Nix
45 lines
813 B
Nix
{
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buildPythonPackage,
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lib,
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fetchFromGitHub,
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networkx,
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numpy,
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scipy,
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six,
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pytestCheckHook,
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}:
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buildPythonPackage rec {
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pname = "geometric";
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version = "1.1";
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format = "setuptools";
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src = fetchFromGitHub {
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owner = "leeping";
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repo = "geomeTRIC";
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tag = version;
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hash = "sha256-hxNzyuupktUWDzZXXJNsVoC6m/kyE1fbfY5K6LiO+x0=";
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};
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propagatedBuildInputs = [
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networkx
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numpy
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scipy
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six
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];
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preCheck = ''
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export OMP_NUM_THREADS=2
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'';
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nativeCheckInputs = [ pytestCheckHook ];
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meta = with lib; {
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description = "Geometry optimization code for molecular structures";
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mainProgram = "geometric-optimize";
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homepage = "https://github.com/leeping/geomeTRIC";
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license = [ licenses.bsd3 ];
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maintainers = [ maintainers.markuskowa ];
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};
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}
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