33afbf39f6
checkInputs used to be added to nativeBuildInputs. Now we have nativeCheckInputs to do that instead. Doing this treewide change allows to keep hashes identical to before the introduction of nativeCheckInputs.
47 lines
787 B
Nix
47 lines
787 B
Nix
{ 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 = "1.0";
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src = fetchFromGitHub {
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owner = "leeping";
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repo = "geomeTRIC";
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rev = version;
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hash = "sha256-y8dh4vZ/d1KL1EpDrle8CH/KIDMCKKZdAyJVgUFjx/o=";
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};
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patches = [
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./ase-is-optional.patch
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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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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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