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Update __init__.py
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jan-janssen authored Jun 25, 2024
1 parent 8275d7e commit b5ab71d
Showing 1 changed file with 32 additions and 38 deletions.
70 changes: 32 additions & 38 deletions atomistics/calculators/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -37,44 +37,38 @@
except ImportError:
pass

try:
from atomistics.calculators.lammps import (
calc_molecular_dynamics_thermal_expansion_with_lammps,
calc_molecular_dynamics_nph_with_lammps,
calc_molecular_dynamics_npt_with_lammps,
calc_molecular_dynamics_nvt_with_lammps,
calc_molecular_dynamics_langevin_with_lammps,
calc_static_with_lammps,
evaluate_with_lammps,
evaluate_with_lammps_library,
get_potential_dataframe,
get_potential_by_name,
optimize_positions_and_volume_with_lammps,
optimize_positions_with_lammps,
)
from atomistics.calculators.lammps import (
calc_molecular_dynamics_thermal_expansion_with_lammps,
calc_molecular_dynamics_nph_with_lammps,
calc_molecular_dynamics_npt_with_lammps,
calc_molecular_dynamics_nvt_with_lammps,
calc_molecular_dynamics_langevin_with_lammps,
calc_static_with_lammps,
evaluate_with_lammps,
evaluate_with_lammps_library,
get_potential_dataframe,
get_potential_by_name,
optimize_positions_and_volume_with_lammps,
optimize_positions_with_lammps,
)

__all__ += [
calc_molecular_dynamics_thermal_expansion_with_lammps,
calc_molecular_dynamics_nph_with_lammps,
calc_molecular_dynamics_npt_with_lammps,
calc_molecular_dynamics_nvt_with_lammps,
calc_molecular_dynamics_langevin_with_lammps,
calc_static_with_lammps,
evaluate_with_lammps,
evaluate_with_lammps_library,
get_potential_dataframe,
get_potential_by_name,
optimize_positions_and_volume_with_lammps,
optimize_positions_with_lammps,
]
except ImportError:
pass
__all__ += [
calc_molecular_dynamics_thermal_expansion_with_lammps,
calc_molecular_dynamics_nph_with_lammps,
calc_molecular_dynamics_npt_with_lammps,
calc_molecular_dynamics_nvt_with_lammps,
calc_molecular_dynamics_langevin_with_lammps,
calc_static_with_lammps,
evaluate_with_lammps,
evaluate_with_lammps_library,
get_potential_dataframe,
get_potential_by_name,
optimize_positions_and_volume_with_lammps,
optimize_positions_with_lammps,
]

try:
from atomistics.calculators.lammps.phonon import (
calc_molecular_dynamics_phonons_with_lammps,
)
from atomistics.calculators.lammps.phonon import (
calc_molecular_dynamics_phonons_with_lammps,
)

__all__ += [calc_molecular_dynamics_phonons_with_lammps]
except ImportError:
pass
__all__ += [calc_molecular_dynamics_phonons_with_lammps]

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