/
__init__.py
72 lines (62 loc) · 3.21 KB
/
__init__.py
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__version__ = "0.1"
__all__ = []
from pyiron_atomistics.project import Project
from pyiron_atomistics.toolkit import AtomisticsTools
from pyiron_atomistics.atomistics.structure.atoms import (
ase_to_pyiron,
pyiron_to_ase,
Atoms,
)
from pyiron_base import Notebook, install_dialog, JOB_CLASS_DICT
from pyiron_base import Project as ProjectBase
ProjectBase.register_tools("atomistics", AtomisticsTools)
# To maintain backwards compatibility until we deprecate the old structure creation functions:
from pyiron_atomistics.atomistics.structure.factory import (
StructureFactory as _StructureFactory,
)
create_surface = _StructureFactory.surface
create_ase_bulk = _StructureFactory().ase.bulk
create_structure = _StructureFactory.crystal
# Make classes available for new pyiron version
JOB_CLASS_DICT.update(
{
"ART": "pyiron_atomistics.interactive.activation_relaxation_technique",
"AtomisticExampleJob": "pyiron_atomistics.testing.randomatomistic",
"Calphy": "pyiron_atomistics.calphy.job",
"ConvEncutParallel": "pyiron_atomistics.dft.master.convergence_encut_parallel",
"ConvEncutSerial": "pyiron_atomistics.dft.master.convergence_encut_serial",
"ConvergenceVolume": "pyiron_atomistics.atomistics.master.convergence_volume",
"ConvKpointParallel": "pyiron_atomistics.dft.master.convergence_kpoint_parallel",
"ElasticTensor": "pyiron_atomistics.atomistics.master.elastic",
"ExampleJob": "pyiron_atomistics.testing.randomatomistic",
"Gpaw": "pyiron_atomistics.gpaw.gpaw",
"HessianJob": "pyiron_atomistics.thermodynamics.hessian",
"Lammps": "pyiron_atomistics.lammps.lammps",
"MapMaster": "pyiron_atomistics.atomistics.master.parallel",
"Murnaghan": "pyiron_atomistics.atomistics.master.murnaghan",
"MurnaghanDFT": "pyiron_atomistics.dft.master.murnaghan_dft",
"PhonopyJob": "pyiron_atomistics.atomistics.master.phonopy",
"QuasiHarmonicJob": "pyiron_atomistics.atomistics.master.quasi",
"QuasiNewton": "pyiron_atomistics.interactive.quasi_newton",
"ScipyMinimizer": "pyiron_atomistics.interactive.scipy_minimizer",
"SerialMaster": "pyiron_atomistics.atomistics.master.serial",
"Sphinx": "pyiron_atomistics.sphinx.sphinx",
"StructureContainer": "pyiron_atomistics.atomistics.job.structurecontainer",
"StructureListMaster": "pyiron_atomistics.atomistics.master.structure",
"SQSJob": "pyiron_atomistics.atomistics.job.sqs",
"SQSMaster": "pyiron_atomistics.atomistics.master.sqsmaster",
"SxDynMat": "pyiron_atomistics.thermodynamics.sxphonons",
"SxExtOptInteractive": "pyiron_atomistics.interactive.sxextoptint",
"SxHarmPotTst": "pyiron_atomistics.thermodynamics.sxphonons",
"SxPhonons": "pyiron_atomistics.thermodynamics.sxphonons",
"SxUniqDispl": "pyiron_atomistics.thermodynamics.sxphonons",
"TableJob": "pyiron_atomistics.table.datamining",
"Vasp": "pyiron_atomistics.vasp.vasp",
"VaspMetadyn": "pyiron_atomistics.vasp.metadyn",
"VaspSol": "pyiron_atomistics.vasp.vaspsol",
}
)
from ._version import get_versions
__version__ = get_versions()["version"]
def install():
install_dialog()