646b892680
Some checks failed
Periodic Merges (6h) / master → staging-nixos (push) Failing after 12m50s
Periodic Merges (6h) / master → staging-next (push) Failing after 12m54s
Periodic Merges (24h) / merge-base(master,staging) → haskell-updates (push) Failing after 11m54s
Periodic Merges (6h) / staging-next → staging (push) Failing after 12m13s
Periodic Merges (24h) / staging-next-25.05 → staging-25.05 (push) Failing after 13m24s
Periodic Merges (24h) / release-25.05 → staging-next-25.05 (push) Failing after 14m28s
68 lines
1.3 KiB
Nix
68 lines
1.3 KiB
Nix
{
|
|
lib,
|
|
buildPythonPackage,
|
|
fetchFromGitHub,
|
|
setuptools,
|
|
wheel,
|
|
numpy,
|
|
openmm,
|
|
pytestCheckHook,
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "pdbfixer";
|
|
version = "1.11";
|
|
pyproject = true;
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "openmm";
|
|
repo = "pdbfixer";
|
|
tag = "v${version}";
|
|
hash = "sha256-Xk3m2w1p3Wu4g6qKGOH679wkKT0LKZLgGn/ARn219fQ=";
|
|
};
|
|
|
|
nativeBuildInputs = [
|
|
setuptools
|
|
wheel
|
|
];
|
|
|
|
propagatedBuildInputs = [
|
|
numpy
|
|
openmm
|
|
];
|
|
|
|
nativeCheckInputs = [ pytestCheckHook ];
|
|
|
|
preCheck = ''
|
|
export PATH=$out/bin:$PATH
|
|
'';
|
|
|
|
disabledTests = [
|
|
# require network access
|
|
"test_build_and_simulate"
|
|
"test_mutate_1"
|
|
"test_mutate_2"
|
|
"test_mutate_3_fails"
|
|
"test_mutate_4_fails"
|
|
"test_mutate_5_fails"
|
|
"test_mutate_multiple_copies_of_chain_A"
|
|
"test_pdbid"
|
|
"test_url"
|
|
"test_charge_and_solvate"
|
|
"test_download_template"
|
|
"test_nonstandard"
|
|
"test_leaving_atoms"
|
|
];
|
|
|
|
pythonImportsCheck = [ "pdbfixer" ];
|
|
|
|
meta = with lib; {
|
|
description = "PDBFixer fixes problems in PDB files";
|
|
homepage = "https://github.com/openmm/pdbfixer";
|
|
changelog = "https://github.com/openmm/pdbfixer/releases/tag/${src.tag}";
|
|
license = licenses.mit;
|
|
maintainers = with maintainers; [ natsukium ];
|
|
mainProgram = "pdbfixer";
|
|
};
|
|
}
|