From 20d998840a3ce918ef6841c0c955032e31fe5183 Mon Sep 17 00:00:00 2001 From: tomdemeyere Date: Wed, 25 Mar 2026 12:31:33 +0100 Subject: [PATCH 1/2] try/except import --- src/atomate2/vasp/flows/mp.py | 6 +++++- src/atomate2/vasp/sets/core.py | 6 +++++- 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/src/atomate2/vasp/flows/mp.py b/src/atomate2/vasp/flows/mp.py index d2a0490883..ed8586dc40 100644 --- a/src/atomate2/vasp/flows/mp.py +++ b/src/atomate2/vasp/flows/mp.py @@ -13,7 +13,11 @@ from typing import TYPE_CHECKING from jobflow import Flow, Maker -from pymatgen.io.vasp.sets import LobsterSet + +try: + from pymatgen.io.vasp.sets import LobsterSet # type: ignore[attr-defined] +except ImportError: + from pymatgen.io.lobster.sets import LobsterSet # type: ignore[attr-defined] from atomate2.common.jobs.utils import remove_workflow_files from atomate2.common.utils import _recursive_get_dir_names diff --git a/src/atomate2/vasp/sets/core.py b/src/atomate2/vasp/sets/core.py index aa684ea707..a56e943e10 100644 --- a/src/atomate2/vasp/sets/core.py +++ b/src/atomate2/vasp/sets/core.py @@ -10,7 +10,11 @@ import numpy as np from pymatgen.core.periodic_table import Element -from pymatgen.io.vasp.sets import LobsterSet + +try: + from pymatgen.io.vasp.sets import LobsterSet # type: ignore[attr-defined] +except ImportError: + from pymatgen.io.lobster.sets import LobsterSet # type: ignore[attr-defined] from atomate2.vasp.sets.base import VaspInputGenerator From dbc068f5d817f5c48e815b05a934786cee08a633 Mon Sep 17 00:00:00 2001 From: jgeorge Date: Thu, 26 Mar 2026 12:05:55 +0100 Subject: [PATCH 2/2] get new lobsterpy version --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 892e24d493..e06a3a3dc2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -17,9 +17,9 @@ classifiers = [ "Intended Audience :: System Administrators", "Operating System :: OS Independent", "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.10", "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", + "Programming Language :: Python :: 3.13", "Topic :: Other/Nonlisted Topic", "Topic :: Scientific/Engineering", ] @@ -48,7 +48,7 @@ amset = ["amset>=0.4.15", "pydash"] cclib = ["cclib>=1.8.1"] mp = ["mp-api>=0.37.5"] phonons = ["phonopy>=2.43.6", "seekpath>=2.0.0"] -lobster = ["ijson>=3.2.2", "lobsterpy>=0.4.0"] +lobster = ["ijson>=3.2.2", "lobsterpy>=0.6.0"] defects = [ "dscribe>=1.2.0", "pymatgen-analysis-defects>=2024.5.11",