68 lines
1.3 KiB
Nix
68 lines
1.3 KiB
Nix
{
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lib,
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buildPythonPackage,
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fetchFromGitHub,
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setuptools,
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wheel,
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numpy,
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openmm,
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pytestCheckHook,
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}:
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buildPythonPackage rec {
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pname = "pdbfixer";
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version = "1.11";
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pyproject = true;
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src = fetchFromGitHub {
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owner = "openmm";
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repo = "pdbfixer";
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tag = "v${version}";
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hash = "sha256-Xk3m2w1p3Wu4g6qKGOH679wkKT0LKZLgGn/ARn219fQ=";
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};
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nativeBuildInputs = [
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setuptools
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wheel
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];
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propagatedBuildInputs = [
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numpy
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openmm
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];
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nativeCheckInputs = [ pytestCheckHook ];
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preCheck = ''
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export PATH=$out/bin:$PATH
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'';
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disabledTests = [
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# require network access
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"test_build_and_simulate"
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"test_mutate_1"
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"test_mutate_2"
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"test_mutate_3_fails"
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"test_mutate_4_fails"
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"test_mutate_5_fails"
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"test_mutate_multiple_copies_of_chain_A"
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"test_pdbid"
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"test_url"
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"test_charge_and_solvate"
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"test_download_template"
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"test_nonstandard"
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"test_leaving_atoms"
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];
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pythonImportsCheck = [ "pdbfixer" ];
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meta = with lib; {
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description = "PDBFixer fixes problems in PDB files";
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homepage = "https://github.com/openmm/pdbfixer";
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changelog = "https://github.com/openmm/pdbfixer/releases/tag/${src.tag}";
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license = licenses.mit;
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maintainers = with maintainers; [ natsukium ];
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mainProgram = "pdbfixer";
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};
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}
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