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What happens if I push all of nixpkgs
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1.1 kB · 53 lines
Nix
at gcc-offload
123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051525354{ buildPythonPackage, lib, fetchFromGitHub, fetchpatch, networkx, numpy, scipy, six, pytestCheckHook,}:
buildPythonPackage rec { pname = "geometric"; version = "1.0.2"; format = "setuptools";
src = fetchFromGitHub { owner = "leeping"; repo = "geomeTRIC"; rev = "refs/tags/${version}"; hash = "sha256-DmrKLVQrPQDzTMxqEImnvRr3Wb2R3+hxtDVCN9XUcFM="; };
patches = [ (fetchpatch { name = "ase-is-optional"; url = "https://github.com/leeping/geomeTRIC/commit/aff6e4411980ac9cbe112a050c3a34ba7e305a43.patch"; hash = "sha256-JGGPX+JwkQ8Imgmyx+ReRTV+k6mxHYgm+Nd8WUjbFEg="; }) ];
propagatedBuildInputs = [ networkx numpy scipy six ];
preCheck = '' export OMP_NUM_THREADS=2 '';
nativeCheckInputs = [ pytestCheckHook ];
meta = with lib; { description = "Geometry optimization code for molecular structures"; mainProgram = "geometric-optimize"; homepage = "https://github.com/leeping/geomeTRIC"; license = [ licenses.bsd3 ]; maintainers = [ maintainers.markuskowa ]; };}