89 lines
1.6 KiB
Nix
89 lines
1.6 KiB
Nix
{
|
|
lib,
|
|
ase,
|
|
buildPythonPackage,
|
|
cython,
|
|
datamodeldict,
|
|
fetchFromGitHub,
|
|
matplotlib,
|
|
numericalunits,
|
|
numpy,
|
|
pandas,
|
|
phonopy,
|
|
potentials,
|
|
pymatgen,
|
|
pytestCheckHook,
|
|
pythonOlder,
|
|
requests,
|
|
scipy,
|
|
setuptools,
|
|
toolz,
|
|
wheel,
|
|
xmltodict,
|
|
}:
|
|
|
|
buildPythonPackage {
|
|
pname = "atomman";
|
|
version = "1.4.6-unstable-2023-07-28";
|
|
pyproject = true;
|
|
|
|
disabled = pythonOlder "3.7";
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "usnistgov";
|
|
repo = "atomman";
|
|
rev = "b8af21a9285959d38ee26173081db1b4488401bc";
|
|
hash = "sha256-WfB+OY61IPprT6OCVHl8VA60p7lLVkRGuyYX+nm7bbA=";
|
|
};
|
|
|
|
|
|
build-system = [
|
|
setuptools
|
|
wheel
|
|
numpy
|
|
cython
|
|
];
|
|
|
|
dependencies = [
|
|
datamodeldict
|
|
matplotlib
|
|
numericalunits
|
|
numpy
|
|
pandas
|
|
potentials
|
|
requests
|
|
scipy
|
|
toolz
|
|
xmltodict
|
|
];
|
|
|
|
pythonRelaxDeps = [ "potentials" ];
|
|
|
|
preCheck = ''
|
|
# By default, pytestCheckHook imports atomman from the current directory
|
|
# instead of from where `pip` installs it and fails due to missing Cython
|
|
# modules. Fix this by removing atomman from the current directory.
|
|
#
|
|
rm -r atomman
|
|
'';
|
|
|
|
nativeCheckInputs = [
|
|
ase
|
|
phonopy
|
|
pymatgen
|
|
pytestCheckHook
|
|
];
|
|
|
|
disabledTests = [
|
|
"test_unique_shifts_prototype" # needs network access to download database files
|
|
];
|
|
|
|
pythonImportsCheck = [ "atomman" ];
|
|
|
|
meta = with lib; {
|
|
description = "Atomistic Manipulation Toolkit";
|
|
homepage = "https://github.com/usnistgov/atomman/";
|
|
license = licenses.mit;
|
|
maintainers = with maintainers; [ ];
|
|
};
|
|
}
|