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