51 lines
1 KiB
Nix
51 lines
1 KiB
Nix
{ buildPythonPackage
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, lib
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, fetchFromGitHub
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, fetchpatch
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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 = "1.0.2";
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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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rev = "refs/tags/${version}";
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hash = "sha256-DmrKLVQrPQDzTMxqEImnvRr3Wb2R3+hxtDVCN9XUcFM=";
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};
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patches = [ (fetchpatch {
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name = "ase-is-optional";
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url = "https://github.com/leeping/geomeTRIC/commit/aff6e4411980ac9cbe112a050c3a34ba7e305a43.patch";
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hash = "sha256-JGGPX+JwkQ8Imgmyx+ReRTV+k6mxHYgm+Nd8WUjbFEg=";
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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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