75 lines
1.6 KiB
Nix
75 lines
1.6 KiB
Nix
{
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lib,
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buildPythonPackage,
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pythonAtLeast,
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fetchFromGitHub,
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setuptools,
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configparser,
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pyparsing,
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pytestCheckHook,
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future,
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openpyxl,
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wrapt,
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scipy,
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cexprtk,
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deepdiff,
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sympy,
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}:
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buildPythonPackage rec {
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pname = "atsim-potentials";
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version = "0.4.1";
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pyproject = true;
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src = fetchFromGitHub {
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owner = "mjdrushton";
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repo = "atsim-potentials";
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rev = "refs/tags/${version}";
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hash = "sha256-G7lNqwEUwAT0f7M2nUTCxpXOAl6FWKlh7tcsvbur1eM=";
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};
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build-system = [ setuptools ];
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dependencies = [
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cexprtk
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configparser
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future
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openpyxl
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pyparsing
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scipy
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sympy
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wrapt
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];
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nativeCheckInputs = [
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deepdiff
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pytestCheckHook
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];
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# these files try to import `distutils` removed in Python 3.12
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disabledTestPaths = lib.optionals (pythonAtLeast "3.12") [
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"tests/config/test_configuration_eam.py"
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"tests/config/test_configuration_eam_fs.py"
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"tests/config/test_configuration_pair.py"
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"tests/test_dlpoly_writeTABEAM.py"
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"tests/test_documentation_examples.py"
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"tests/test_eam_adp_writer.py"
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"tests/test_gulp_writer.py"
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"tests/test_lammpsWriteEAM.py"
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];
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disabledTests = [
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# Missing lammps executable
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"eam_tabulate_example2TestCase"
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];
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pythonImportsCheck = [ "atsim.potentials" ];
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meta = with lib; {
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homepage = "https://github.com/mjdrushton/atsim-potentials";
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description = "Provides tools for working with pair and embedded atom method potential models including tabulation routines for DL_POLY and LAMMPS";
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mainProgram = "potable";
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license = licenses.mit;
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maintainers = [ ];
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};
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}
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