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78 lines
1.4 KiB
78 lines
1.4 KiB
{ 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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, pytest
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, pythonOlder
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, pythonAtLeast
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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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buildPythonPackage rec {
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version = "1.4.4";
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pname = "atomman";
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format = "setuptools";
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disabled = pythonOlder "3.6" || pythonAtLeast "3.10";
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src = fetchFromGitHub {
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owner = "usnistgov";
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repo = "atomman";
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rev = "v${version}";
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hash = "sha256-iLAB0KMtrTCyGpx+81QfHDPVDhq8OA6CDL/ipVRpyo0=";
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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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checkInputs = [
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ase
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phonopy
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pymatgen
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pytest
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];
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checkPhase = ''
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# pytestCheckHook doesn't work
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pytest tests -k "not test_rootdir and not test_version \
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and not test_atomic_mass and not imageflags \
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and not test_build_unit and not test_set_and_get_in_units \
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and not test_set_literal and not test_scalar_model " \
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--ignore tests/plot/test_interpolate.py \
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--ignore tests/tools/test_vect_angle.py
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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; [ costrouc ];
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};
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}
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