{ lib, ase, buildPythonPackage, cython, datamodeldict, fetchFromGitHub, matplotlib, numericalunits, numpy, pandas, phonopy, potentials, pymatgen, pytestCheckHook, pythonOlder, requests, scipy, setuptools, toolz, wheel, xmltodict, pythonRelaxDepsHook, }: buildPythonPackage { pname = "atomman"; version = "1.4.6-unstable-2023-07-28"; pyproject = true; disabled = pythonOlder "3.7"; src = fetchFromGitHub { owner = "usnistgov"; repo = "atomman"; rev = "b8af21a9285959d38ee26173081db1b4488401bc"; hash = "sha256-WfB+OY61IPprT6OCVHl8VA60p7lLVkRGuyYX+nm7bbA="; }; nativeBuildInputs = [ pythonRelaxDepsHook ]; build-system = [ setuptools wheel numpy cython ]; dependencies = [ datamodeldict matplotlib numericalunits numpy pandas potentials requests scipy toolz xmltodict ]; pythonRelaxDeps = [ "potentials" ]; preCheck = '' # By default, pytestCheckHook imports atomman from the current directory # instead of from where `pip` installs it and fails due to missing Cython # modules. Fix this by removing atomman from the current directory. # rm -r atomman ''; nativeCheckInputs = [ ase phonopy pymatgen pytestCheckHook ]; disabledTests = [ "test_unique_shifts_prototype" # needs network access to download database files ]; pythonImportsCheck = [ "atomman" ]; meta = with lib; { description = "Atomistic Manipulation Toolkit"; homepage = "https://github.com/usnistgov/atomman/"; license = licenses.mit; maintainers = with maintainers; [ ]; }; }