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123456789101112131415161718192021222324252627282930313233343536373839404142434445{ buildPythonPackage, lib, fetchFromGitHub, networkx, numpy, scipy, six, pytestCheckHook,}:
buildPythonPackage rec { pname = "geometric"; version = "1.1"; format = "setuptools";
src = fetchFromGitHub { owner = "leeping"; repo = "geomeTRIC"; tag = version; hash = "sha256-hxNzyuupktUWDzZXXJNsVoC6m/kyE1fbfY5K6LiO+x0="; };
propagatedBuildInputs = [ networkx numpy scipy six ];
preCheck = '' export OMP_NUM_THREADS=2 '';
nativeCheckInputs = [ pytestCheckHook ];
meta = { description = "Geometry optimization code for molecular structures"; mainProgram = "geometric-optimize"; homepage = "https://github.com/leeping/geomeTRIC"; license = [ lib.licenses.bsd3 ]; maintainers = [ lib.maintainers.markuskowa ]; };}