CHANGELOG.rst
CONTRIBUTING.rst
COPYING
COPYING.LESSER
LICENSE
MANIFEST.in
README.rst
pyproject.toml
setup.py
ase/__init__.py
ase/__main__.py
ase/atom.py
ase/atoms.py
ase/autoneb.py
ase/cell.py
ase/codes.py
ase/config.py
ase/constraints.py
ase/dependencies.py
ase/dimer.py
ase/dyneb.py
ase/eos.py
ase/filters.py
ase/formula.py
ase/neb.py
ase/neighborlist.py
ase/nomad.py
ase/outputs.py
ase/parallel.py
ase/phasediagram.py
ase/phonons.py
ase/pourbaix.py
ase/py.typed
ase/quaternions.py
ase/stress.py
ase/symbols.py
ase/thermochemistry.py
ase/units.py
ase.egg-info/PKG-INFO
ase.egg-info/SOURCES.txt
ase.egg-info/dependency_links.txt
ase.egg-info/entry_points.txt
ase.egg-info/requires.txt
ase.egg-info/top_level.txt
ase/build/__init__.py
ase/build/attach.py
ase/build/bulk.py
ase/build/connected.py
ase/build/general_surface.py
ase/build/molecule.py
ase/build/niggli.py
ase/build/ribbon.py
ase/build/root.py
ase/build/rotate.py
ase/build/supercells.py
ase/build/surface.py
ase/build/surfaces_with_termination.py
ase/build/tools.py
ase/build/tube.py
ase/calculators/__init__.py
ase/calculators/abc.py
ase/calculators/abinit.py
ase/calculators/acemolecule.py
ase/calculators/acn.py
ase/calculators/aims.py
ase/calculators/amber.py
ase/calculators/bond_polarizability.py
ase/calculators/calculator.py
ase/calculators/castep.py
ase/calculators/checkpoint.py
ase/calculators/combine_mm.py
ase/calculators/counterions.py
ase/calculators/cp2k.py
ase/calculators/crystal.py
ase/calculators/demonnano.py
ase/calculators/dftb.py
ase/calculators/dftd3.py
ase/calculators/dmol.py
ase/calculators/eam.py
ase/calculators/elk.py
ase/calculators/emt.py
ase/calculators/espresso.py
ase/calculators/excitation_list.py
ase/calculators/fd.py
ase/calculators/ff.py
ase/calculators/fleur.py
ase/calculators/gamess_us.py
ase/calculators/gaussian.py
ase/calculators/genericfileio.py
ase/calculators/gromacs.py
ase/calculators/gulp.py
ase/calculators/h2morse.py
ase/calculators/harmonic.py
ase/calculators/idealgas.py
ase/calculators/lammpslib.py
ase/calculators/lammpsrun.py
ase/calculators/lj.py
ase/calculators/loggingcalc.py
ase/calculators/mixing.py
ase/calculators/mopac.py
ase/calculators/morse.py
ase/calculators/names.py
ase/calculators/nwchem.py
ase/calculators/octopus.py
ase/calculators/onetep.py
ase/calculators/orca.py
ase/calculators/plumed.py
ase/calculators/polarizability.py
ase/calculators/psi4.py
ase/calculators/qchem.py
ase/calculators/qmmm.py
ase/calculators/singlepoint.py
ase/calculators/socketio.py
ase/calculators/subprocesscalculator.py
ase/calculators/test.py
ase/calculators/tip3p.py
ase/calculators/tip4p.py
ase/calculators/vdwcorrection.py
ase/calculators/demon/__init__.py
ase/calculators/demon/demon.py
ase/calculators/demon/demon_io.py
ase/calculators/exciting/__init__.py
ase/calculators/exciting/exciting.py
ase/calculators/exciting/runner.py
ase/calculators/kim/__init__.py
ase/calculators/kim/calculators.py
ase/calculators/kim/exceptions.py
ase/calculators/kim/kim.py
ase/calculators/kim/kimmodel.py
ase/calculators/kim/kimpy_wrappers.py
ase/calculators/kim/neighborlist.py
ase/calculators/lammps/__init__.py
ase/calculators/lammps/coordinatetransform.py
ase/calculators/lammps/inputwriter.py
ase/calculators/lammps/unitconvert.py
ase/calculators/lammps/unitconvert_constants.py
ase/calculators/openmx/__init__.py
ase/calculators/openmx/default_settings.py
ase/calculators/openmx/dos.py
ase/calculators/openmx/openmx.py
ase/calculators/openmx/parameters.py
ase/calculators/openmx/reader.py
ase/calculators/openmx/writer.py
ase/calculators/siesta/__init__.py
ase/calculators/siesta/import_ion_xml.py
ase/calculators/siesta/parameters.py
ase/calculators/siesta/siesta.py
ase/calculators/siesta/siesta_lrtddft.py
ase/calculators/turbomole/__init__.py
ase/calculators/turbomole/executor.py
ase/calculators/turbomole/parameters.py
ase/calculators/turbomole/reader.py
ase/calculators/turbomole/turbomole.py
ase/calculators/turbomole/writer.py
ase/calculators/vasp/__init__.py
ase/calculators/vasp/create_input.py
ase/calculators/vasp/interactive.py
ase/calculators/vasp/setups.py
ase/calculators/vasp/vasp.py
ase/calculators/vasp/vasp2.py
ase/calculators/vasp/vasp_auxiliary.py
ase/calculators/vasp/vasp_data.py
ase/cli/__init__.py
ase/cli/band_structure.py
ase/cli/build.py
ase/cli/complete.py
ase/cli/completion.py
ase/cli/convert.py
ase/cli/db.py
ase/cli/diff.py
ase/cli/dimensionality.py
ase/cli/exec.py
ase/cli/find.py
ase/cli/info.py
ase/cli/main.py
ase/cli/nebplot.py
ase/cli/nomad.py
ase/cli/nomadget.py
ase/cli/reciprocal.py
ase/cli/run.py
ase/cli/template.py
ase/cli/ulm.py
ase/cluster/__init__.py
ase/cluster/base.py
ase/cluster/cluster.py
ase/cluster/compounds.py
ase/cluster/cubic.py
ase/cluster/decahedron.py
ase/cluster/factory.py
ase/cluster/hexagonal.py
ase/cluster/icosahedron.py
ase/cluster/octahedron.py
ase/cluster/util.py
ase/cluster/wulff.py
ase/collections/__init__.py
ase/collections/collection.py
ase/collections/create.py
ase/collections/dcdft.json
ase/collections/g2.json
ase/collections/s22.json
ase/data/__init__.py
ase/data/cccbdb_ip.py
ase/data/cohesive_energies.py
ase/data/colors.py
ase/data/dbh24.py
ase/data/extra_molecules.py
ase/data/g2.py
ase/data/g2_1.py
ase/data/g2_2.py
ase/data/isotopes.py
ase/data/pubchem.py
ase/data/s22.py
ase/data/vdw.py
ase/data/vdw_alvarez.py
ase/db/__init__.py
ase/db/app.py
ase/db/cli.py
ase/db/convert.py
ase/db/core.py
ase/db/jsondb.py
ase/db/mysql.py
ase/db/postgresql.py
ase/db/project.py
ase/db/row.py
ase/db/sqlite.py
ase/db/table.py
ase/db/web.py
ase/db/static/row.js
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ase/db/static/style.css
ase/db/templates/js.html
ase/db/templates/layout.html
ase/db/templates/row.html
ase/db/templates/search.html
ase/db/templates/style.html
ase/db/templates/table.html
ase/dft/__init__.py
ase/dft/band_structure.py
ase/dft/bandgap.py
ase/dft/bee.py
ase/dft/bz.py
ase/dft/dos.py
ase/dft/kpoints.py
ase/dft/pars_beefvdw.py
ase/dft/pars_mbeef.py
ase/dft/pars_mbeefvdw.py
ase/dft/stm.py
ase/dft/wannier.py
ase/dft/wannierstate.py
ase/ga/__init__.py
ase/ga/bulk_crossovers.py
ase/ga/bulk_mutations.py
ase/ga/bulk_startgenerator.py
ase/ga/bulk_utilities.py
ase/ga/convergence.py
ase/ga/cutandsplicepairing.py
ase/ga/data.py
ase/ga/element_crossovers.py
ase/ga/element_mutations.py
ase/ga/multiprocessingrun.py
ase/ga/offspring_creator.py
ase/ga/ofp_comparator.py
ase/ga/parallellocalrun.py
ase/ga/particle_comparator.py
ase/ga/particle_crossovers.py
ase/ga/particle_mutations.py
ase/ga/pbs_queue_run.py
ase/ga/population.py
ase/ga/relax_attaches.py
ase/ga/slab_operators.py
ase/ga/soft_mutation.py
ase/ga/standard_comparators.py
ase/ga/standardmutations.py
ase/ga/startgenerator.py
ase/ga/utilities.py
ase/geometry/__init__.py
ase/geometry/analysis.py
ase/geometry/bravais_type_engine.py
ase/geometry/cell.py
ase/geometry/distance.py
ase/geometry/geometry.py
ase/geometry/minkowski_reduction.py
ase/geometry/rdf.py
ase/geometry/dimensionality/__init__.py
ase/geometry/dimensionality/bond_generator.py
ase/geometry/dimensionality/disjoint_set.py
ase/geometry/dimensionality/interval_analysis.py
ase/geometry/dimensionality/isolation.py
ase/geometry/dimensionality/rank_determination.py
ase/geometry/dimensionality/topology_scaling.py
ase/gui/__init__.py
ase/gui/add.py
ase/gui/ag.py
ase/gui/celleditor.py
ase/gui/clipboard.py
ase/gui/colors.py
ase/gui/constraints.py
ase/gui/defaults.py
ase/gui/graphs.py
ase/gui/gui.py
ase/gui/i18n.py
ase/gui/images.py
ase/gui/modify.py
ase/gui/movie.py
ase/gui/nanoparticle.py
ase/gui/nanotube.py
ase/gui/pipe.py
ase/gui/quickinfo.py
ase/gui/render.py
ase/gui/repeat.py
ase/gui/rotate.py
ase/gui/save.py
ase/gui/settings.py
ase/gui/status.py
ase/gui/surfaceslab.py
ase/gui/ui.py
ase/gui/utils.py
ase/gui/view.py
ase/gui/widgets.py
ase/gui/po/Makefile
ase/gui/po/da/LC_MESSAGES/ag.po
ase/gui/po/de/LC_MESSAGES/ag.po
ase/gui/po/en_GB/LC_MESSAGES/ag.po
ase/gui/po/es/LC_MESSAGES/ag.po
ase/gui/po/eu/LC_MESSAGES/ag.po
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ase/gui/po/fr/LC_MESSAGES/ag.po
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ase/gui/po/ru/LC_MESSAGES/ag.po
ase/gui/po/sv/LC_MESSAGES/ag.po
ase/gui/po/zh_CN/LC_MESSAGES/ag.po
ase/io/__init__.py
ase/io/abinit.py
ase/io/acemolecule.py
ase/io/aff.py
ase/io/aims.py
ase/io/amber.py
ase/io/animation.py
ase/io/bader.py
ase/io/bundlemanipulate.py
ase/io/bundletrajectory.py
ase/io/bytes.py
ase/io/cfg.py
ase/io/cif.py
ase/io/cif_unicode.py
ase/io/cjson.py
ase/io/cmdft.py
ase/io/cp2k.py
ase/io/crystal.py
ase/io/cube.py
ase/io/dacapo.py
ase/io/db.py
ase/io/dftb.py
ase/io/dlp4.py
ase/io/dmol.py
ase/io/elk.py
ase/io/eon.py
ase/io/eps.py
ase/io/espresso.py
ase/io/exciting.py
ase/io/extxyz.py
ase/io/findsym.py
ase/io/formats.py
ase/io/gamess_us.py
ase/io/gaussian.py
ase/io/gen.py
ase/io/gpaw_out.py
ase/io/gpumd.py
ase/io/gpw.py
ase/io/gromacs.py
ase/io/gromos.py
ase/io/jsonio.py
ase/io/jsv.py
ase/io/lammpsdata.py
ase/io/lammpsrun.py
ase/io/magres.py
ase/io/mol.py
ase/io/mustem.py
ase/io/netcdftrajectory.py
ase/io/nomad_json.py
ase/io/onetep.py
ase/io/opls.py
ase/io/orca.py
ase/io/pickletrajectory.py
ase/io/png.py
ase/io/pov.py
ase/io/prismatic.py
ase/io/proteindatabank.py
ase/io/py.py
ase/io/qbox.py
ase/io/res.py
ase/io/rmc6f.py
ase/io/sdf.py
ase/io/siesta.py
ase/io/siesta_input.py
ase/io/siesta_output.py
ase/io/sys.py
ase/io/trajectory.py
ase/io/turbomole.py
ase/io/ulm.py
ase/io/utils.py
ase/io/v_sim.py
ase/io/vasp.py
ase/io/vtkxml.py
ase/io/wannier90.py
ase/io/wien2k.py
ase/io/x3d.py
ase/io/xsd.py
ase/io/xsf.py
ase/io/xtd.py
ase/io/xyz.py
ase/io/zmatrix.py
ase/io/castep/__init__.py
ase/io/castep/castep_input_file.py
ase/io/castep/castep_reader.py
ase/io/espresso_namelist/__init__.py
ase/io/espresso_namelist/keys.py
ase/io/espresso_namelist/namelist.py
ase/io/nwchem/__init__.py
ase/io/nwchem/nwreader.py
ase/io/nwchem/nwreader_in.py
ase/io/nwchem/nwwriter.py
ase/io/nwchem/parser.py
ase/io/octopus/__init__.py
ase/io/octopus/input.py
ase/io/octopus/output.py
ase/io/vasp_parsers/__init__.py
ase/io/vasp_parsers/incar_writer.py
ase/io/vasp_parsers/vasp_outcar_parsers.py
ase/lattice/__init__.py
ase/lattice/bravais.py
ase/lattice/compounds.py
ase/lattice/cubic.py
ase/lattice/hexagonal.py
ase/lattice/monoclinic.py
ase/lattice/orthorhombic.py
ase/lattice/tetragonal.py
ase/lattice/triclinic.py
ase/md/__init__.py
ase/md/analysis.py
ase/md/andersen.py
ase/md/bussi.py
ase/md/contour_exploration.py
ase/md/fix.py
ase/md/langevin.py
ase/md/logger.py
ase/md/md.py
ase/md/nose_hoover_chain.py
ase/md/npt.py
ase/md/nptberendsen.py
ase/md/nvtberendsen.py
ase/md/switch_langevin.py
ase/md/velocitydistribution.py
ase/md/verlet.py
ase/mep/__init__.py
ase/mep/autoneb.py
ase/mep/dimer.py
ase/mep/dyneb.py
ase/mep/neb.py
ase/optimize/__init__.py
ase/optimize/basin.py
ase/optimize/bfgs.py
ase/optimize/bfgslinesearch.py
ase/optimize/cellawarebfgs.py
ase/optimize/climbfixinternals.py
ase/optimize/fire.py
ase/optimize/fire2.py
ase/optimize/lbfgs.py
ase/optimize/mdmin.py
ase/optimize/minimahopping.py
ase/optimize/ode.py
ase/optimize/oldqn.py
ase/optimize/optimize.py
ase/optimize/sciopt.py
ase/optimize/gpmin/__init__.py
ase/optimize/gpmin/gp.py
ase/optimize/gpmin/gpmin.py
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ase/optimize/precon/__init__.py
ase/optimize/precon/fire.py
ase/optimize/precon/lbfgs.py
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ase/optimize/test/__init__.py
ase/optimize/test/analyze.py
ase/optimize/test/generate_rst.py
ase/optimize/test/neb.py
ase/optimize/test/systems.py
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ase/spacegroup/__init__.py
ase/spacegroup/crystal_data.py
ase/spacegroup/spacegroup.dat
ase/spacegroup/spacegroup.py
ase/spacegroup/symmetrize.py
ase/spacegroup/utils.py
ase/spacegroup/xtal.py
ase/spectrum/__init__.py
ase/spectrum/band_structure.py
ase/spectrum/doscollection.py
ase/spectrum/dosdata.py
ase/test/__init__.py
ase/test/conftest.py
ase/test/factories.py
ase/test/pytest.ini
ase/test/test_bader.py
ase/test/test_bandpath_kpts_axis.py
ase/test/test_basin.py
ase/test/test_calc_outputs_big.py
ase/test/test_calc_properties.py
ase/test/test_calculator_equal.py
ase/test/test_calculator_label.py
ase/test/test_checkpoint.py
ase/test/test_cluster.py
ase/test/test_cutoffs.py
ase/test/test_dependency_list.py
ase/test/test_diffusion_coefficient.py
ase/test/test_dimer.py
ase/test/test_dimer_method.py
ase/test/test_distmom.py
ase/test/test_doctests.py
ase/test/test_dos.py
ase/test/test_eos.py
ase/test/test_example.py
ase/test/test_external_viewer.py
ase/test/test_filecache.py
ase/test/test_forcecurve.py
ase/test/test_formula.py
ase/test/test_grid_slice.py
ase/test/test_gromacs.py
ase/test/test_hcp.py
ase/test/test_imports.py
ase/test/test_isotopes.py
ase/test/test_issue276.py
ase/test/test_kpts.py
ase/test/test_kpts2kpts.py
ase/test/test_lattice_lindep.py
ase/test/test_linesearch_maxstep.py
ase/test/test_lock.py
ase/test/test_loggingcalc.py
ase/test/test_makebandpath.py
ase/test/test_matplotlib_plot.py
ase/test/test_minimum_image_convention.py
ase/test/test_mixingcalc.py
ase/test/test_mpi.py
ase/test/test_noncollinear.py
ase/test/test_nwchem_writer.py
ase/test/test_parsemath.py
ase/test/test_pathlib_support.py
ase/test/test_phasediagram.py
ase/test/test_phonons.py
ase/test/test_potential_energies.py
ase/test/test_pourbaix.py
ase/test/test_properties.py
ase/test/test_ptable.py
ase/test/test_pubchem.py
ase/test/test_quaternions.py
ase/test/test_root_surf.py
ase/test/test_s22.py
ase/test/test_singlepoint_dft_calc.py
ase/test/test_singlepointcalc.py
ase/test/test_springcalc.py
ase/test/test_stm.py
ase/test/test_stress.py
ase/test/test_structure_comparator.py
ase/test/test_symbols.py
ase/test/test_thermochemistry.py
ase/test/test_things.py
ase/test/test_timing.py
ase/test/test_units.py
ase/test/test_util.py
ase/test/test_versionnumber.py
ase/test/test_x3d.py
ase/test/test_xrdebye.py
ase/test/test_xwopen.py
ase/test/test_zmatrix.py
ase/test/testsuite.py
ase/test/utils.py
ase/test/atoms/__init__.py
ase/test/atoms/test_atom.py
ase/test/atoms/test_atom_scaled_pos.py
ase/test/atoms/test_atoms.py
ase/test/atoms/test_atoms_angle.py
ase/test/atoms/test_atoms_distance.py
ase/test/atoms/test_atoms_formula.py
ase/test/atoms/test_atoms_get_duplicates.py
ase/test/atoms/test_atoms_get_positions.py
ase/test/atoms/test_atoms_getitem.py
ase/test/atoms/test_atoms_indices.py
ase/test/atoms/test_atoms_info_copy.py
ase/test/atoms/test_atoms_instantiation.py
ase/test/atoms/test_build.py
ase/test/atoms/test_center.py
ase/test/atoms/test_center_nonperiodic.py
ase/test/atoms/test_compare_atoms.py
ase/test/atoms/test_deprecated_get_set.py
ase/test/atoms/test_get_angles.py
ase/test/atoms/test_h2.py
ase/test/atoms/test_mic.py
ase/test/atoms/test_momenta_velocities.py
ase/test/atoms/test_permute_axes.py
ase/test/atoms/test_rotate.py
ase/test/atoms/test_rotate_euler.py
ase/test/atoms/test_scaled_positions.py
ase/test/atoms/test_set_get_angle.py
ase/test/bandstructure/__init__.py
ase/test/bandstructure/test_bandpath.py
ase/test/bandstructure/test_bandstructure.py
ase/test/bandstructure/test_bandstructure_json.py
ase/test/bandstructure/test_bandstructure_many.py
ase/test/bandstructure/test_bandstructure_transform_mcl.py
ase/test/bandstructure/test_resolve_custom_kpoints.py
ase/test/bravais/__init__.py
ase/test/bravais/test_2d_cell_pbc.py
ase/test/bravais/test_bravais_type_engine.py
ase/test/bravais/test_eps.py
ase/test/bravais/test_hex.py
ase/test/bravais/test_lattices.py
ase/test/bravais/test_line_lattice.py
ase/test/bravais/test_main.py
ase/test/bravais/test_orcc_mcl.py
ase/test/bravais/test_reduce.py
ase/test/bravais/test_standard_form.py
ase/test/build_/__init__.py
ase/test/build_/test_attach.py
ase/test/build_/test_build_bulk.py
ase/test/build_/test_bulk.py
ase/test/build_/test_connected.py
ase/test/build_/test_minimize_rotation_and_translation.py
ase/test/build_/test_supercells.py
ase/test/build_/test_surface.py
ase/test/build_/test_surface_stack.py
ase/test/build_/test_surface_terminations.py
ase/test/calculator/__init__.py
ase/test/calculator/conftest.py
ase/test/calculator/test_al.py
ase/test/calculator/test_bond_polarizability.py
ase/test/calculator/test_calculator.py
ase/test/calculator/test_ch4_energy.py
ase/test/calculator/test_command.py
ase/test/calculator/test_dftd3.py
ase/test/calculator/test_eam.py
ase/test/calculator/test_eam_run.py
ase/test/calculator/test_fd.py
ase/test/calculator/test_gulp.py
ase/test/calculator/test_gulp_opt.py
ase/test/calculator/test_h2.py
ase/test/calculator/test_h2_bond_force.py
ase/test/calculator/test_h2morse.py
ase/test/calculator/test_harmonic.py
ase/test/calculator/test_lj.py
ase/test/calculator/test_mopac.py
ase/test/calculator/test_mopac_version.py
ase/test/calculator/test_morse.py
ase/test/calculator/test_orca.py
ase/test/calculator/test_orca_qmmm.py
ase/test/calculator/test_polarizability.py
ase/test/calculator/test_si_stress.py
ase/test/calculator/test_subprocess_calculator.py
ase/test/calculator/test_traj.py
ase/test/calculator/test_ts09.py
ase/test/calculator/abinit/__init__.py
ase/test/calculator/abinit/test_abinit_cmdline.py
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ase/test/vibrations/__init__.py
ase/test/vibrations/test_albrecht.py
ase/test/vibrations/test_bond_polarizability_raman.py
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ase/test/vibrations/test_folding.py
ase/test/vibrations/test_franck_condon.py
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bin/ase