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