92 lines
1.6 KiB
Nix
92 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
|
|
, pythonRelaxDepsHook
|
|
}:
|
|
|
|
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=";
|
|
};
|
|
|
|
nativeBuildInputs = [ pythonRelaxDepsHook ];
|
|
|
|
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; [ ];
|
|
};
|
|
}
|