62 lines
1.2 KiB
Nix
62 lines
1.2 KiB
Nix
{ lib
|
|
, buildPythonPackage
|
|
, fetchFromGitHub
|
|
, configparser
|
|
, pyparsing
|
|
, pytestCheckHook
|
|
, future
|
|
, openpyxl
|
|
, wrapt
|
|
, scipy
|
|
, cexprtk
|
|
, deepdiff
|
|
, sympy
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
version = "0.4.1";
|
|
pname = "atsim-potentials";
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "mjdrushton";
|
|
repo = pname;
|
|
rev = "refs/tags/${version}";
|
|
sha256 = "sha256-G7lNqwEUwAT0f7M2nUTCxpXOAl6FWKlh7tcsvbur1eM=";
|
|
};
|
|
|
|
postPatch = ''
|
|
# Remove conflicting openpyxl dependency version check
|
|
sed -i '/openpyxl==2.6.4/d' setup.py
|
|
'';
|
|
|
|
propagatedBuildInputs = [
|
|
cexprtk
|
|
configparser
|
|
future
|
|
openpyxl
|
|
pyparsing
|
|
scipy
|
|
sympy
|
|
wrapt
|
|
];
|
|
|
|
nativeCheckInputs = [
|
|
deepdiff
|
|
pytestCheckHook
|
|
];
|
|
|
|
disabledTests = [
|
|
# Missing lammps executable
|
|
"eam_tabulate_example2TestCase"
|
|
"test_pymath"
|
|
];
|
|
|
|
pythonImportsCheck = [ "atsim.potentials" ];
|
|
|
|
meta = with lib; {
|
|
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";
|
|
license = licenses.mit;
|
|
maintainers = [ maintainers.costrouc ];
|
|
};
|
|
}
|