From dfa22cc55fb64787334f0e9a6730043dc8f291ac Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 31 May 2024 10:55:59 +0200 Subject: [PATCH 1/2] Fix dependence on phonolammps --- atomistics/calculators/lammps/__init__.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/atomistics/calculators/lammps/__init__.py b/atomistics/calculators/lammps/__init__.py index 54f7493b..709e855b 100644 --- a/atomistics/calculators/lammps/__init__.py +++ b/atomistics/calculators/lammps/__init__.py @@ -19,11 +19,14 @@ from atomistics.calculators.lammps.phonon import ( calc_molecular_dynamics_phonons_with_lammps, ) + __all__ = [ + calc_molecular_dynamics_phonons_with_lammps, + ] except ImportError: - pass + __all__ = [] -__all__ = [ +__all__ += [ calc_molecular_dynamics_thermal_expansion_with_lammps, calc_molecular_dynamics_nph_with_lammps, calc_molecular_dynamics_npt_with_lammps, @@ -36,5 +39,4 @@ optimize_positions_with_lammps, get_potential_dataframe, get_potential_by_name, - calc_molecular_dynamics_phonons_with_lammps, ] From 40e99b343f64824be25b2007e6602624ff996506 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 31 May 2024 08:57:23 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- atomistics/calculators/lammps/__init__.py | 1 + 1 file changed, 1 insertion(+) diff --git a/atomistics/calculators/lammps/__init__.py b/atomistics/calculators/lammps/__init__.py index 709e855b..db52b874 100644 --- a/atomistics/calculators/lammps/__init__.py +++ b/atomistics/calculators/lammps/__init__.py @@ -19,6 +19,7 @@ from atomistics.calculators.lammps.phonon import ( calc_molecular_dynamics_phonons_with_lammps, ) + __all__ = [ calc_molecular_dynamics_phonons_with_lammps, ]