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{ buildPythonPackage
, python
, lib
, gfortran
, fetchgit
, cmake
, ninja
, networkx
, numpy
, pandas
, scipy
, tqdm
, joblib
, numba
, ase
, scikit-build
, dscribe
, pyyaml
, pytestCheckHook
}:
buildPythonPackage rec {
name = "MolBar";
version = "1.1.1";
src = fetchgit {
url = "https://git.rwth-aachen.de/bannwarthlab/molbar";
rev = "release_v${version}";
hash = "sha256-AFp2x8gil6nbZbgTZmuv+QAMImUMryyCc1by9U/ukYE=";
};
pyproject = true;
nativeBuildInputs = [
gfortran
];
pythonRelaxDeps = [ "networkx" ];
build-system = [
cmake
scikit-build
ninja
];
dependencies = [
networkx
numpy
pandas
scipy
tqdm
joblib
numba
ase
dscribe
pyyaml
];
nativeCheckInputs = [ pytestCheckHook ];
dontUseCmakeConfigure = true;
doCheck = false; # Doesn't find the fortran libs before installation
meta = with lib; {
description = "Unique molecular identifiers for molecular barcoding";
homepage = "https://git.rwth-aachen.de/bannwarthlab/molbar";
license = licenses.mit;
maintainers = [ maintainers.sheepforce ];
};
}
|