Unverified Commit 0ad7ed48 authored by Robert Schütz's avatar Robert Schütz Committed by GitHub
Browse files

Merge pull request #329962 from dotlambda/python3Packages.atomman

python312Packages.atomman: 1.4.6-unstable-2023-07-28 -> 1.4.11
parents dfbfa17e 21037a14
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+7 −13
Original line number Diff line number Diff line
{
  lib,
  ase,
  buildPythonPackage,
  cython,
  datamodeldict,
@@ -11,35 +10,31 @@
  pandas,
  phonopy,
  potentials,
  pymatgen,
  pytestCheckHook,
  pythonOlder,
  requests,
  scipy,
  setuptools,
  toolz,
  wheel,
  xmltodict,
}:

buildPythonPackage {
buildPythonPackage rec {
  pname = "atomman";
  version = "1.4.6-unstable-2023-07-28";
  version = "1.4.11";
  pyproject = true;

  disabled = pythonOlder "3.7";
  disabled = pythonOlder "3.8";

  src = fetchFromGitHub {
    owner = "usnistgov";
    repo = "atomman";
    rev = "b8af21a9285959d38ee26173081db1b4488401bc";
    hash = "sha256-WfB+OY61IPprT6OCVHl8VA60p7lLVkRGuyYX+nm7bbA=";
    rev = "refs/tags/v${version}";
    hash = "sha256-2yxHv9fSgLM5BeUkXV9NX+xyplXtyfWodwS9sVUVzqU=";
  };


  build-system = [
    setuptools
    wheel
    numpy
    cython
  ];
@@ -57,7 +52,7 @@ buildPythonPackage {
    xmltodict
  ];

  pythonRelaxDeps = [ "potentials" ];
  pythonRelaxDeps = [ "atomman" ];

  preCheck = ''
    # By default, pytestCheckHook imports atomman from the current directory
@@ -68,9 +63,7 @@ buildPythonPackage {
  '';

  nativeCheckInputs = [
    ase
    phonopy
    pymatgen
    pytestCheckHook
  ];

@@ -81,6 +74,7 @@ buildPythonPackage {
  pythonImportsCheck = [ "atomman" ];

  meta = with lib; {
    changelog = "https://github.com/usnistgov/atomman/blob/${src.rev}/UPDATES.rst";
    description = "Atomistic Manipulation Toolkit";
    homepage = "https://github.com/usnistgov/atomman/";
    license = licenses.mit;