LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
aim2dat/__init__.py
aim2dat.egg-info/PKG-INFO
aim2dat.egg-info/SOURCES.txt
aim2dat.egg-info/dependency_links.txt
aim2dat.egg-info/entry_points.txt
aim2dat.egg-info/requires.txt
aim2dat.egg-info/top_level.txt
aim2dat/aiida_data/__init__.py
aim2dat/aiida_data/gaussian_cube_data.py
aim2dat/aiida_data/surface_data.py
aim2dat/aiida_workflows/__init__.py
aim2dat/aiida_workflows/_workflow_builder_utils.py
aim2dat/aiida_workflows/utils.py
aim2dat/aiida_workflows/workflow_builder.py
aim2dat/aiida_workflows/chargemol/__init__.py
aim2dat/aiida_workflows/chargemol/calcjobs.py
aim2dat/aiida_workflows/chargemol/parsers.py
aim2dat/aiida_workflows/cp2k/__init__.py
aim2dat/aiida_workflows/cp2k/auxiliary_functions.py
aim2dat/aiida_workflows/cp2k/band_structure_work_chain.py
aim2dat/aiida_workflows/cp2k/base_core_work_chain.py
aim2dat/aiida_workflows/cp2k/base_opt_work_chain.py
aim2dat/aiida_workflows/cp2k/calcjobs.py
aim2dat/aiida_workflows/cp2k/cell_opt_work_chain.py
aim2dat/aiida_workflows/cp2k/combined_work_chains.py
aim2dat/aiida_workflows/cp2k/core_work_chain_handlers.py
aim2dat/aiida_workflows/cp2k/core_work_chain_inputs.py
aim2dat/aiida_workflows/cp2k/core_work_chain_opt.py
aim2dat/aiida_workflows/cp2k/core_work_chain_scf.py
aim2dat/aiida_workflows/cp2k/cube_work_chain.py
aim2dat/aiida_workflows/cp2k/eigenvalues_work_chain.py
aim2dat/aiida_workflows/cp2k/el_properties_utils.py
aim2dat/aiida_workflows/cp2k/find_scf_p_work_chain.py
aim2dat/aiida_workflows/cp2k/geo_opt_work_chain.py
aim2dat/aiida_workflows/cp2k/parsers.py
aim2dat/aiida_workflows/cp2k/partial_charges_work_chain.py
aim2dat/aiida_workflows/cp2k/pdos_work_chain.py
aim2dat/aiida_workflows/cp2k/planar_fields_work_chain.py
aim2dat/aiida_workflows/cp2k/surface_opt_utils.py
aim2dat/aiida_workflows/cp2k/work_chain_specs.py
aim2dat/aiida_workflows/cp2k/opt_parameter_files/cell_opt_p.yaml
aim2dat/aiida_workflows/cp2k/opt_parameter_files/geo_opt_p.yaml
aim2dat/aiida_workflows/cp2k/parameter_files/basis_sets.yaml
aim2dat/aiida_workflows/cp2k/parameter_files/xc_functionals_p.yaml
aim2dat/aiida_workflows/cp2k/scf_parameter_files/density_mixing_p.yaml
aim2dat/aiida_workflows/cp2k/scf_parameter_files/orbital_transformation_p.yaml
aim2dat/aiida_workflows/cp2k/scf_parameter_files/super_cell_p.yaml
aim2dat/aiida_workflows/cp2k/scf_parameter_files/surface_mixing_p.yaml
aim2dat/aiida_workflows/critic2/__init__.py
aim2dat/aiida_workflows/critic2/calcjobs.py
aim2dat/aiida_workflows/critic2/parsers.py
aim2dat/aiida_workflows/enumlib/__init__.py
aim2dat/aiida_workflows/enumlib/enum_calcjob.py
aim2dat/aiida_workflows/enumlib/enum_parsers.py
aim2dat/aiida_workflows/enumlib/utils.py
aim2dat/aiida_workflows/protocols/arithmetic-testing_v1.0.yaml
aim2dat/aiida_workflows/protocols/arithmetic-testing_v1.1.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-mofs_v1.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-mofs_v2.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-preopt_v2.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-preopt_v3.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-preopt_v3.1.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard-keep-angles_v1.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard-keep-angles_v1.1.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v1.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v2.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v3.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v3.1.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-standard_v3.2.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-testing_v1.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-crystal-testing_v2.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-surface-standard_v1.0.yaml
aim2dat/aiida_workflows/protocols/cp2k-surface-testing_v1.0.yaml
aim2dat/aiida_workflows/protocols/seekpath-standard_v1.0.yaml
aim2dat/ext_interfaces/__init__.py
aim2dat/ext_interfaces/aiida.py
aim2dat/ext_interfaces/ase_atoms.py
aim2dat/ext_interfaces/ase_surface.py
aim2dat/ext_interfaces/dscribe.py
aim2dat/ext_interfaces/graphs.py
aim2dat/ext_interfaces/hdf5.py
aim2dat/ext_interfaces/import_opt_dependencies.py
aim2dat/ext_interfaces/mp.py
aim2dat/ext_interfaces/mp_openapi.py
aim2dat/ext_interfaces/optimade.py
aim2dat/ext_interfaces/oqmd.py
aim2dat/ext_interfaces/pandas.py
aim2dat/ext_interfaces/phonopy.py
aim2dat/ext_interfaces/pymatgen.py
aim2dat/ext_interfaces/pyxtal.py
aim2dat/ext_interfaces/seekpath.py
aim2dat/ext_interfaces/spglib.py
aim2dat/fct/__init__.py
aim2dat/fct/discretization.py
aim2dat/fct/fingerprint.py
aim2dat/fct/function_comparison.py
aim2dat/fct/hull.py
aim2dat/fct/smearing.py
aim2dat/io/__init__.py
aim2dat/io/base_parser.py
aim2dat/io/cif.py
aim2dat/io/critic2.py
aim2dat/io/fhi_aims.py
aim2dat/io/phonopy.py
aim2dat/io/qe.py
aim2dat/io/utils.py
aim2dat/io/xmgrace.py
aim2dat/io/yaml.py
aim2dat/io/zeo.py
aim2dat/io/cp2k/__init__.py
aim2dat/io/cp2k/bands_dos.py
aim2dat/io/cp2k/restart.py
aim2dat/io/cp2k/stdout.py
aim2dat/ml/__init__.py
aim2dat/ml/cell_grid_search.py
aim2dat/ml/kernels.py
aim2dat/ml/metrics.py
aim2dat/ml/transformers.py
aim2dat/ml/utils.py
aim2dat/plots/__init__.py
aim2dat/plots/band_structure_dos.py
aim2dat/plots/base_band_structure.py
aim2dat/plots/base_dos.py
aim2dat/plots/base_mixin.py
aim2dat/plots/base_plot.py
aim2dat/plots/matplotlib_backend.py
aim2dat/plots/partial_charges.py
aim2dat/plots/partial_rdf.py
aim2dat/plots/phase.py
aim2dat/plots/planar_fields.py
aim2dat/plots/plotly_backend.py
aim2dat/plots/simple_plot.py
aim2dat/plots/spectroscopy.py
aim2dat/plots/surface.py
aim2dat/plots/thermal_properties.py
aim2dat/plots/matplotlib_style_sheets/custom_settings.mplstyle
aim2dat/strct/__init__.py
aim2dat/strct/brillouin_zone_2d.py
aim2dat/strct/mixin.py
aim2dat/strct/stability.py
aim2dat/strct/strct.py
aim2dat/strct/strct_comparison.py
aim2dat/strct/strct_coordination.py
aim2dat/strct/strct_io.py
aim2dat/strct/strct_manipulation.py
aim2dat/strct/strct_misc.py
aim2dat/strct/strct_point_groups.py
aim2dat/strct/strct_prdf.py
aim2dat/strct/strct_space_groups.py
aim2dat/strct/strct_super_cell.py
aim2dat/strct/strct_validation.py
aim2dat/strct/structure_collection.py
aim2dat/strct/structure_importer.py
aim2dat/strct/structure_operations.py
aim2dat/strct/surface.py
aim2dat/strct/surface_utils.py
aim2dat/strct/ext_analysis/__init__.py
aim2dat/strct/ext_analysis/decorator.py
aim2dat/strct/ext_analysis/dscribe_descriptors.py
aim2dat/strct/ext_analysis/ffprint_order_p.py
aim2dat/strct/ext_analysis/fragmentation.py
aim2dat/strct/ext_analysis/graphs.py
aim2dat/strct/ext_analysis/planes.py
aim2dat/strct/ext_analysis/prdf.py
aim2dat/strct/ext_analysis/warren_cowley_order_parameters.py
aim2dat/strct/ext_manipulation/__init__.py
aim2dat/strct/ext_manipulation/add_functional_group.py
aim2dat/strct/ext_manipulation/add_structure.py
aim2dat/strct/ext_manipulation/decorator.py
aim2dat/strct/ext_manipulation/pred_structures/CH3.yaml
aim2dat/strct/ext_manipulation/pred_structures/COOH.yaml
aim2dat/strct/ext_manipulation/pred_structures/H2.yaml
aim2dat/strct/ext_manipulation/pred_structures/H2O.yaml
aim2dat/strct/ext_manipulation/pred_structures/NH2.yaml
aim2dat/strct/ext_manipulation/pred_structures/NO2.yaml
aim2dat/strct/ext_manipulation/pred_structures/OH.yaml
aim2dat/utils/__init__.py
aim2dat/utils/chem_formula.py
aim2dat/utils/dict_tools.py
aim2dat/utils/element_properties.py
aim2dat/utils/maths.py
aim2dat/utils/print.py
aim2dat/utils/space_groups.py
aim2dat/utils/units.py
aim2dat/utils/data/__init__.py
aim2dat/utils/data/atomic_radii.py
aim2dat/utils/data/electronegativity.py