LICENCE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
src/MANIFEST.in
src/ase2sprkkr/__init__.py
src/ase2sprkkr/version.py
src/ase2sprkkr.egg-info/PKG-INFO
src/ase2sprkkr.egg-info/SOURCES.txt
src/ase2sprkkr.egg-info/dependency_links.txt
src/ase2sprkkr.egg-info/requires.txt
src/ase2sprkkr.egg-info/top_level.txt
src/ase2sprkkr/ase/__init__.py
src/ase2sprkkr/ase/build.py
src/ase2sprkkr/ase/pbc.py
src/ase2sprkkr/ase/symbols.py
src/ase2sprkkr/ase/visualise.py
src/ase2sprkkr/bindings/__init__.py
src/ase2sprkkr/bindings/es_finder.py
src/ase2sprkkr/bindings/spglib.py
src/ase2sprkkr/common/__init__.py
src/ase2sprkkr/common/alternative_types.py
src/ase2sprkkr/common/configuration.py
src/ase2sprkkr/common/configuration_containers.py
src/ase2sprkkr/common/configuration_definitions.py
src/ase2sprkkr/common/decorators.py
src/ase2sprkkr/common/directory.py
src/ase2sprkkr/common/doc.py
src/ase2sprkkr/common/formats.py
src/ase2sprkkr/common/grammar.py
src/ase2sprkkr/common/grammar_types.py
src/ase2sprkkr/common/init_tests.py
src/ase2sprkkr/common/misc.py
src/ase2sprkkr/common/no_output.py
src/ase2sprkkr/common/options.py
src/ase2sprkkr/common/process_output_reader.py
src/ase2sprkkr/common/unique_values.py
src/ase2sprkkr/common/test/__init__.py
src/ase2sprkkr/common/test/init_tests.py
src/ase2sprkkr/common/test/test_common.py
src/ase2sprkkr/common/test/test_grammar_types.py
src/ase2sprkkr/input_parameters/__init__.py
src/ase2sprkkr/input_parameters/input_parameters.py
src/ase2sprkkr/input_parameters/input_parameters_definitions.py
src/ase2sprkkr/input_parameters/definitions/__init__.py
src/ase2sprkkr/input_parameters/definitions/arpes.py
src/ase2sprkkr/input_parameters/definitions/dos.py
src/ase2sprkkr/input_parameters/definitions/phagen.py
src/ase2sprkkr/input_parameters/definitions/scf.py
src/ase2sprkkr/input_parameters/definitions/sections.py
src/ase2sprkkr/input_parameters/examples/arpes.in
src/ase2sprkkr/input_parameters/examples/dos.in
src/ase2sprkkr/input_parameters/examples/phagen.in
src/ase2sprkkr/input_parameters/examples/scf.in
src/ase2sprkkr/input_parameters/test/__init__.py
src/ase2sprkkr/input_parameters/test/init_tests.py
src/ase2sprkkr/input_parameters/test/test_definitions.py
src/ase2sprkkr/input_parameters/test/test_input_parameters.py
src/ase2sprkkr/outputs/__init__.py
src/ase2sprkkr/outputs/output_definitions.py
src/ase2sprkkr/outputs/task_result.py
src/ase2sprkkr/outputs/readers/__init__.py
src/ase2sprkkr/outputs/readers/default.py
src/ase2sprkkr/outputs/readers/scf.py
src/ase2sprkkr/outputs/test/__init__.py
src/ase2sprkkr/outputs/test/init_tests.py
src/ase2sprkkr/outputs/test/test_output.py
src/ase2sprkkr/physics/__init__.py
src/ase2sprkkr/physics/lattice_data.py
src/ase2sprkkr/physics/winger_seitz_radii.py
src/ase2sprkkr/potentials/__init__.py
src/ase2sprkkr/potentials/custom_potential_section.py
src/ase2sprkkr/potentials/potential_definitions.py
src/ase2sprkkr/potentials/potential_sections.py
src/ase2sprkkr/potentials/potentials.py
src/ase2sprkkr/potentials/definitions/__init__.py
src/ase2sprkkr/potentials/definitions/potential.py
src/ase2sprkkr/potentials/definitions/sections/__init__.py
src/ase2sprkkr/potentials/definitions/sections/global_system_parameter.py
src/ase2sprkkr/potentials/definitions/sections/lattice.py
src/ase2sprkkr/potentials/definitions/sections/mesh_information.py
src/ase2sprkkr/potentials/definitions/sections/occupation.py
src/ase2sprkkr/potentials/definitions/sections/reference_system.py
src/ase2sprkkr/potentials/definitions/sections/sites.py
src/ase2sprkkr/potentials/definitions/sections/types.py
src/ase2sprkkr/potentials/examples/FePt.new.pot
src/ase2sprkkr/potentials/examples/FePt.pot
src/ase2sprkkr/potentials/examples/GeTe.pot
src/ase2sprkkr/potentials/examples/Li_scf.new.pot
src/ase2sprkkr/potentials/examples/fp_basscale0.pot
src/ase2sprkkr/potentials/examples/fp_new.pot
src/ase2sprkkr/potentials/test/__init__.py
src/ase2sprkkr/potentials/test/init_tests.py
src/ase2sprkkr/potentials/test/test_2D.py
src/ase2sprkkr/potentials/test/test_custom_section.py
src/ase2sprkkr/potentials/test/test_potential.py
src/ase2sprkkr/potentials/test/test_structure.py
src/ase2sprkkr/sprkkr/__init__.py
src/ase2sprkkr/sprkkr/atomic_types.py
src/ase2sprkkr/sprkkr/atoms_region.py
src/ase2sprkkr/sprkkr/build.py
src/ase2sprkkr/sprkkr/calculator.py
src/ase2sprkkr/sprkkr/configuration.py
src/ase2sprkkr/sprkkr/io_data.py
src/ase2sprkkr/sprkkr/occupations.py
src/ase2sprkkr/sprkkr/radial_meshes.py
src/ase2sprkkr/sprkkr/reference_systems.py
src/ase2sprkkr/sprkkr/sites.py
src/ase2sprkkr/sprkkr/sprkkr_atoms.py
src/ase2sprkkr/sprkkr/sprkkr_grammar_types.py
src/ase2sprkkr/sprkkr/structure.py
src/ase2sprkkr/sprkkr/sysfile.py
src/ase2sprkkr/sprkkr/test/__init__.py
src/ase2sprkkr/sprkkr/test/init_tests.py
src/ase2sprkkr/sprkkr/test/test_build.py
src/ase2sprkkr/sprkkr/test/test_calculator.py
src/ase2sprkkr/sprkkr/test/test_sites.py
src/ase2sprkkr/sprkkr/test/test_sprkkr_atoms.py
src/ase2sprkkr/sprkkr/test/test_sysfile.py
src/ase2sprkkr/tools/__init__.py
src/ase2sprkkr/tools/a2s_visualise_in_struct.py
src/ase2sprkkr/tools/test/__init__.py
src/ase2sprkkr/tools/test/init_tests.py
src/ase2sprkkr/tools/test/test_tools.py
tests/test.py
tests/test_inputfile.py