.flake8
.gitignore
.gitlab-ci.yml
.mailmap
CHANGELOG.rst
CONTRIBUTING.rst
COPYING
COPYING.LESSER
LICENSE
MANIFEST.in
README.rst
appveyor.yml
mypy.ini
pytest.ini
setup.cfg
setup.py
ase/__init__.py
ase/__main__.py
ase/atom.py
ase/atoms.py
ase/autoneb.py
ase/cell.py
ase/constraints.py
ase/dependencies.py
ase/dimer.py
ase/dyneb.py
ase/eos.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/quaternions.py
ase/stress.py
ase/structure.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/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/autodetect.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/exciting.py
ase/calculators/ff.py
ase/calculators/fleur.py
ase/calculators/gamess_us.py
ase/calculators/gaussian.py
ase/calculators/general.py
ase/calculators/gromacs.py
ase/calculators/gulp.py
ase/calculators/h2morse.py
ase/calculators/harmonic.py
ase/calculators/idealgas.py
ase/calculators/interface.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/neighborlist.py
ase/calculators/nwchem.py
ase/calculators/octopus.py
ase/calculators/onetep.py
ase/calculators/orca.py
ase/calculators/psi4.py
ase/calculators/qchem.py
ase/calculators/qmmm.py
ase/calculators/singlepoint.py
ase/calculators/socketio.py
ase/calculators/test.py
ase/calculators/tip3p.py
ase/calculators/tip4p.py
ase/calculators/turbomole.py
ase/calculators/vdwcorrection.py
ase/calculators/demon/__init__.py
ase/calculators/demon/demon.py
ase/calculators/demon/demon_io.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/kim/requirements.txt
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/base_siesta.py
ase/calculators/siesta/import_functions.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/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/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/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/colors.py
ase/data/dbh24.py
ase/data/extra_molecules.py
ase/data/g2.py
ase/data/g2_1.py
ase/data/g2_1_ref.py
ase/data/g2_1_ref_g03.py
ase/data/g2_1_ref_vasp.py
ase/data/g2_1_ref_wien97.py
ase/data/g2_2.py
ase/data/isotopes.py
ase/data/molecules.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/row.py
ase/db/sqlite.py
ase/db/table.py
ase/db/web.py
ase/db/static/row.js
ase/db/static/search.js
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/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/ga/tools/get_all_candidates
ase/ga/tools/remove_from_queue
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/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/.gitignore
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
ase/gui/po/fi/LC_MESSAGES/ag.po
ase/gui/po/fr/LC_MESSAGES/ag.po
ase/gui/po/gl/LC_MESSAGES/ag.po
ase/gui/po/ru/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/animation.py
ase/io/bader.py
ase/io/bundlemanipulate.py
ase/io/bundletrajectory.py
ase/io/bytes.py
ase/io/castep.py
ase/io/cfg.py
ase/io/cif.py
ase/io/cif_unicode.py
ase/io/cmdft.py
ase/io/cml.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/fortranfile.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/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/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/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/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/spacegroup.py
ase/lattice/surface.py
ase/lattice/tetragonal.py
ase/lattice/triclinic.py
ase/md/__init__.py
ase/md/analysis.py
ase/md/andersen.py
ase/md/contour_exploration.py
ase/md/fix.py
ase/md/langevin.py
ase/md/logger.py
ase/md/md.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/optimize/__init__.py
ase/optimize/basin.py
ase/optimize/berny.py
ase/optimize/bfgs.py
ase/optimize/bfgslinesearch.py
ase/optimize/fire.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
ase/optimize/gpmin/kernel.py
ase/optimize/gpmin/prior.py
ase/optimize/precon/__init__.py
ase/optimize/precon/fire.py
ase/optimize/precon/lbfgs.py
ase/optimize/precon/neighbors.py
ase/optimize/precon/precon.py
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
ase/optimize/test/test.py
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/.coveragerc
ase/test/__init__.py
ase/test/conftest.py
ase/test/factories.py
ase/test/pytest.ini
ase/test/test_analysis.py
ase/test/test_bader.py
ase/test/test_bandgap.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_diffusion_coefficient.py
ase/test/test_dimensionality.py
ase/test/test_dimer.py
ase/test/test_dimer_method.py
ase/test/test_distance.py
ase/test/test_distmom.py
ase/test/test_doctests.py
ase/test/test_dos.py
ase/test/test_eam.py
ase/test/test_eam_run.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_geometry.py
ase/test/test_geometry_derivatives.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_potential_energies.py
ase/test/test_pourbaix.py
ase/test/test_properties.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_wannier.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_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_classification_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_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_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_dftd3.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_lj.py
ase/test/calculator/test_mopac.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_traj.py
ase/test/calculator/test_ts09.py
ase/test/calculator/abinit/__init__.py
ase/test/calculator/abinit/test_abinit_cmdline.py
ase/test/calculator/abinit/test_main.py
ase/test/calculator/ace/test_ace.py
ase/test/calculator/ace/test_ace_calculator.py
ase/test/calculator/aims/__init__.py
ase/test/calculator/aims/test_H2O_aims.py
ase/test/calculator/aims/test_aims_interface.py
ase/test/calculator/aims/test_aims_parser.py
ase/test/calculator/aims/test_version.py
ase/test/calculator/amber/__init__.py
ase/test/calculator/amber/test_amber.py
ase/test/calculator/castep/__init__.py
ase/test/calculator/castep/test_castep_interface.py
ase/test/calculator/cp2k/__init__.py
ase/test/calculator/cp2k/test_cp2k_H2_None.py
ase/test/calculator/cp2k/test_cp2k_dcd.py
ase/test/calculator/cp2k/test_cp2k_many.py
ase/test/calculator/cp2k/test_cp2k_restart.py
ase/test/calculator/cp2k/test_cp2k_stress.py
ase/test/calculator/crystal/__init__.py
ase/test/calculator/crystal/test_bulk.py
ase/test/calculator/crystal/test_graphene.py
ase/test/calculator/crystal/test_molecule.py
ase/test/calculator/demon/__init__.py
ase/test/calculator/demon/test_h2o.py
ase/test/calculator/demon/test_h2o_xas_xes.py
ase/test/calculator/demonnano/test_h2o.py
ase/test/calculator/dftb/__init__.py
ase/test/calculator/dftb/test_dftb_bandstructure.py
ase/test/calculator/dftb/test_dftb_relax_bulk.py
ase/test/calculator/dftb/test_dftb_relax_dimer.py
ase/test/calculator/dftb/test_dftb_relax_surface.py
ase/test/calculator/dftb/test_dipole.py
ase/test/calculator/dmol/__init__.py
ase/test/calculator/dmol/test_Al_dmol.py
ase/test/calculator/dmol/test_water_dmol.py
ase/test/calculator/elk/__init__.py
ase/test/calculator/elk/test_elk.py
ase/test/calculator/espresso/__init__.py
ase/test/calculator/espresso/test_espresso.py
ase/test/calculator/exciting/__init__.py
ase/test/calculator/exciting/test_exciting.py
ase/test/calculator/fleur/__init__.py
ase/test/calculator/fleur/test_fleur_cmdline.py
ase/test/calculator/gamess_us/test_basis_ecp.py
ase/test/calculator/gamess_us/test_gamess_us.py
ase/test/calculator/gaussian/__init__.py
ase/test/calculator/gaussian/test_gaussian_cmdline.py
ase/test/calculator/gaussian/test_h2of.py
ase/test/calculator/gaussian/test_optimizer_irc.py
ase/test/calculator/gaussian/test_water.py
ase/test/calculator/gpaw_/__init__.py
ase/test/calculator/gpaw_/test_no_spin_and_spin.py
ase/test/calculator/gpaw_/test_read_text_output.py
ase/test/calculator/gromacs/__init__.py
ase/test/calculator/gromacs/test_gromacs.py
ase/test/calculator/kim/__init__.py
ase/test/calculator/kim/test_cutoff_skin.py
ase/test/calculator/kim/test_energy_forces_stress.py
ase/test/calculator/kim/test_multi_neighlist.py
ase/test/calculator/kim/test_relax.py
ase/test/calculator/kim/test_update_coords.py
ase/test/calculator/lammpslib/__init__.py
ase/test/calculator/lammpslib/conftest.py
ase/test/calculator/lammpslib/test_lammpslib_change_cell_bcs.py
ase/test/calculator/lammpslib/test_lammpslib_interface.py
ase/test/calculator/lammpslib/test_lammpslib_neighlist_bug.py
ase/test/calculator/lammpslib/test_lammpslib_post_changebox_cmds.py
ase/test/calculator/lammpslib/test_lammpslib_simple.py
ase/test/calculator/lammpslib/test_lammpslib_small_nonperiodic.py
ase/test/calculator/lammpsrun/__init__.py
ase/test/calculator/lammpsrun/test_Ar_minimize.py
ase/test/calculator/lammpsrun/test_NaCl_minimize.py
ase/test/calculator/lammpsrun/test_Pt_md_constraints_multistep.py
ase/test/calculator/lammpsrun/test_Pt_stress_cellopt.py
ase/test/calculator/lammpsrun/test_no_data_file_wrap.py
ase/test/calculator/nwchem/__init__.py
ase/test/calculator/nwchem/test_nwchem_bands.py
ase/test/calculator/nwchem/test_nwchem_broken_symmetry.py
ase/test/calculator/nwchem/test_nwchem_cmdline.py
ase/test/calculator/nwchem/test_nwchem_eigenvalues.py
ase/test/calculator/nwchem/test_nwchem_h3o2m.py
ase/test/calculator/nwchem/test_nwchem_parser.py
ase/test/calculator/nwchem/test_nwchem_runmany.py
ase/test/calculator/nwchem/test_nwchem_spin_symmetry.py
ase/test/calculator/nwchem/test_nwchem_stress.py
ase/test/calculator/octopus/__init__.py
ase/test/calculator/octopus/test_big.py
ase/test/calculator/onetep/__init__.py
ase/test/calculator/onetep/test_onetep.py
ase/test/calculator/openmx/test_md.py
ase/test/calculator/openmx/test_version.py
ase/test/calculator/openmx/md/md_results.txt
ase/test/calculator/psi4/test_psi4_HF_3_21G.py
ase/test/calculator/qchem/__init__.py
ase/test/calculator/qchem/test_qchem_calculator.py
ase/test/calculator/siesta/__init__.py
ase/test/calculator/siesta/test_bands.py
ase/test/calculator/siesta/test_fdf_io.py
ase/test/calculator/siesta/test_siesta.py
ase/test/calculator/siesta/test_siesta_read_eigenvalues.py
ase/test/calculator/siesta/test_siesta_version.py
ase/test/calculator/siesta/test_siesta_zmat.py
ase/test/calculator/siesta/lrtddft/__init__.py
ase/test/calculator/siesta/lrtddft/test_siesta_lrtddft.py
ase/test/calculator/siesta/lrtddft/test_siesta_raman.py
ase/test/calculator/siesta/lrtddft/raman_espresso/README
ase/test/calculator/siesta/lrtddft/raman_espresso/co2.dm.in
ase/test/calculator/siesta/lrtddft/raman_espresso/co2.ph.in
ase/test/calculator/siesta/lrtddft/raman_espresso/co2.scf.in
ase/test/calculator/siesta/test_scripts/__init__.py
ase/test/calculator/siesta/test_scripts/CH4/__init__.py
ase/test/calculator/siesta/test_scripts/CH4/script.py
ase/test/calculator/siesta/test_scripts/Charge/script.py
ase/test/calculator/siesta/test_scripts/H2/__init__.py
ase/test/calculator/siesta/test_scripts/H2/script.py
ase/test/calculator/siesta/test_scripts/Na8/__init__.py
ase/test/calculator/siesta/test_scripts/Na8/script.py
ase/test/calculator/siesta/test_scripts/Si/__init__.py
ase/test/calculator/siesta/test_scripts/Si/script.py
ase/test/calculator/socketio/test_integration.py
ase/test/calculator/socketio/test_ipi_protocol_bfgs.py
ase/test/calculator/socketio/test_python_interface.py
ase/test/calculator/turbomole/__init__.py
ase/test/calculator/turbomole/test_turbomole_2h2o.py
ase/test/calculator/turbomole/test_turbomole_H2.py
ase/test/calculator/turbomole/test_turbomole_au13.py
ase/test/calculator/turbomole/test_turbomole_h2o.py
ase/test/calculator/turbomole/test_turbomole_h3o2m.py
ase/test/calculator/turbomole/test_turbomole_optimizer.py
ase/test/calculator/turbomole/test_turbomole_qmmm.py
ase/test/calculator/vasp/__init__.py
ase/test/calculator/vasp/conftest.py
ase/test/calculator/vasp/filecmp_ignore_whitespace.py
ase/test/calculator/vasp/test_vasp_Al_volrelax.py
ase/test/calculator/vasp/test_vasp_calculator.py
ase/test/calculator/vasp/test_vasp_charge.py
ase/test/calculator/vasp/test_vasp_check_state.py
ase/test/calculator/vasp/test_vasp_co.py
ase/test/calculator/vasp/test_vasp_input.py
ase/test/calculator/vasp/test_vasp_kpoints.py
ase/test/calculator/vasp/test_vasp_net_charge.py
ase/test/calculator/vasp/test_vasp_setup.py
ase/test/calculator/vasp/test_vasp_wdir.py
ase/test/calculator/vasp/test_vasp_xml.py
ase/test/calculator/vasp/test_version.py
ase/test/cell/__init__.py
ase/test/cell/test_cell.py
ase/test/cell/test_cell_completion.py
ase/test/cell/test_cell_conv.py
ase/test/cell/test_cell_uncompletion.py
ase/test/cell/test_conventional_map.py
ase/test/cell/test_minkowski_reduce.py
ase/test/cell/test_niggli.py
ase/test/cell/test_niggli_op.py
ase/test/cell/test_standard_form.py
ase/test/cell/test_supercell.py
ase/test/cli/__init__.py
ase/test/cli/test_ag.py
ase/test/cli/test_bandstructure.py
ase/test/cli/test_bzplot.py
ase/test/cli/test_complete.py
ase/test/cli/test_convert.py
ase/test/cli/test_diff.py
ase/test/cli/test_dimensionality.py
ase/test/cli/test_exec.py
ase/test/cli/test_info.py
ase/test/constraints/__init__.py
ase/test/constraints/test_CO2linear_Au111.py
ase/test/constraints/test_external_force.py
ase/test/constraints/test_fix_bond_length_mic.py
ase/test/constraints/test_fix_symmetry.py
ase/test/constraints/test_fixatoms.py
ase/test/constraints/test_fixbondlength_CO2_Au111.py
ase/test/constraints/test_fixbonds.py
ase/test/constraints/test_fixcom.py
ase/test/constraints/test_fixinternals.py
ase/test/constraints/test_getindices.py
ase/test/constraints/test_hookean.py
ase/test/constraints/test_hookean_pbc.py
ase/test/constraints/test_main.py
ase/test/constraints/test_mirror.py
ase/test/constraints/test_negativeindex.py
ase/test/constraints/test_parameteric_constr.py
ase/test/constraints/test_repeat_FixAtoms.py
ase/test/constraints/test_setpos.py
ase/test/db/__init__.py
ase/test/db/test_cli.py
ase/test/db/test_db.py
ase/test/db/test_db2.py
ase/test/db/test_db_web.py
ase/test/db/test_jsondb.py
ase/test/db/test_metadata.py
ase/test/db/test_mysql.py
ase/test/db/test_o2b2o.py
ase/test/db/test_sql_db_ext_tables.py
ase/test/db/test_sqlite.py
ase/test/db/test_table.py
ase/test/db/test_update.py
ase/test/dft/__init__.py
ase/test/dft/test_bandgap.py
ase/test/dft/test_bee.py
ase/test/dft/test_dos.py
ase/test/dft/test_hex.py
ase/test/dft/test_interpolate.py
ase/test/dft/test_kpt_density_monkhorst_pack.py
ase/test/dft/test_kpts_size_offsets.py
ase/test/dft/test_monoclinic.py
ase/test/emt/__init__.py
ase/test/emt/test_emt.py
ase/test/emt/test_emt1.py
ase/test/emt/test_emt2.py
ase/test/emt/test_emt_h3o2m.py
ase/test/emt/test_emt_stress.py
ase/test/filter/test_cellfilter.py
ase/test/filter/test_filter.py
ase/test/filter/test_strain.py
ase/test/filter/test_strain_emt.py
ase/test/fio/__init__.py
ase/test/fio/conftest.py
ase/test/fio/test_abinit.py
ase/test/fio/test_ace.py
ase/test/fio/test_aims_io.py
ase/test/fio/test_animate.py
ase/test/fio/test_atoms_bytes.py
ase/test/fio/test_cfg.py
ase/test/fio/test_cif.py
ase/test/fio/test_cifblock.py
ase/test/fio/test_cml.py
ase/test/fio/test_compression.py
ase/test/fio/test_dftb.py
ase/test/fio/test_dlp.py
ase/test/fio/test_dmol.py
ase/test/fio/test_elk.py
ase/test/fio/test_eon_masses.py
ase/test/fio/test_eon_multi_image_read.py
ase/test/fio/test_eon_readwrite.py
ase/test/fio/test_espresso.py
ase/test/fio/test_exciting.py
ase/test/fio/test_extxyz.py
ase/test/fio/test_fileobj.py
ase/test/fio/test_formats.py
ase/test/fio/test_gaussian.py
ase/test/fio/test_gaussian_out.py
ase/test/fio/test_gen.py
ase/test/fio/test_gpaw.py
ase/test/fio/test_gpumd.py
ase/test/fio/test_info.py
ase/test/fio/test_ioformats.py
ase/test/fio/test_iread_path.py
ase/test/fio/test_json_arrays.py
ase/test/fio/test_jsonio.py
ase/test/fio/test_jsonio_atoms.py
ase/test/fio/test_lammpsdump.py
ase/test/fio/test_magmom.py
ase/test/fio/test_magres.py
ase/test/fio/test_match_magic.py
ase/test/fio/test_mustem.py
ase/test/fio/test_netcdftrajectory.py
ase/test/fio/test_nomad.py
ase/test/fio/test_nwchem.py
ase/test/fio/test_oi.py
ase/test/fio/test_oldtraj.py
ase/test/fio/test_openmx.py
ase/test/fio/test_opls.py
ase/test/fio/test_parallel.py
ase/test/fio/test_pdb_cell_io.py
ase/test/fio/test_pdb_extra.py
ase/test/fio/test_pickle_bundle_trajectory.py
ase/test/fio/test_povray.py
ase/test/fio/test_prismatic.py
ase/test/fio/test_pycodcif_read.py
ase/test/fio/test_qbox.py
ase/test/fio/test_readwrite_errors.py
ase/test/fio/test_res.py
ase/test/fio/test_rmc6f.py
ase/test/fio/test_siesta.py
ase/test/fio/test_traj_bytesio.py
ase/test/fio/test_trajectory.py
ase/test/fio/test_trajectory_heterogeneous.py
ase/test/fio/test_turbomole.py
ase/test/fio/test_ulm.py
ase/test/fio/test_ulm_dummy.py
ase/test/fio/test_v_sim.py
ase/test/fio/test_vasp_structure.py
ase/test/fio/test_wout.py
ase/test/fio/test_xsd_bond.py
ase/test/fio/test_xsf_spec.py
ase/test/fio/test_xyz.py
ase/test/fio/vasp/test_poscar.py
ase/test/fio/vasp/test_read_vasp_xml.py
ase/test/fio/vasp/test_vasp_out.py
ase/test/fio/vasp/test_vasp_outcar_parsers.py
ase/test/fio/vasp/test_vasp_poscar.py
ase/test/forcefields/__init__.py
ase/test/forcefields/test_acn.py
ase/test/forcefields/test_aic.py
ase/test/forcefields/test_combine_mm.py
ase/test/forcefields/test_combine_mm2.py
ase/test/forcefields/test_counterions.py
ase/test/forcefields/test_forceqmmm.py
ase/test/forcefields/test_qmmm.py
ase/test/forcefields/test_qmmm_acn.py
ase/test/forcefields/test_rattle.py
ase/test/forcefields/test_rattle_linear.py
ase/test/forcefields/test_tip4p.py
ase/test/forcefields/test_tipnp.py
ase/test/ga/__init__.py
ase/test/ga/test_add_candidates.py
ase/test/ga/test_basic_example_main_run.py
ase/test/ga/test_bulk_operators.py
ase/test/ga/test_chain_operators.py
ase/test/ga/test_create_database.py
ase/test/ga/test_cutandsplicepairing.py
ase/test/ga/test_database_logic.py
ase/test/ga/test_element_operators.py
ase/test/ga/test_film_operators.py
ase/test/ga/test_mutations.py
ase/test/ga/test_particle_comparators.py
ase/test/ga/test_particle_operators.py
ase/test/ga/test_slab_operators.py
ase/test/ga/test_standardcomparator.py
ase/test/ga/test_utilities.py
ase/test/gui/__init__.py
ase/test/gui/test_run.py
ase/test/lammpsdata/__init__.py
ase/test/lammpsdata/comparison.py
ase/test/lammpsdata/conftest.py
ase/test/lammpsdata/parse_lammps_data_file.py
ase/test/lammpsdata/test_lammpsdata_read.py
ase/test/lammpsdata/test_lammpsdata_write.py
ase/test/md/__init__.py
ase/test/md/test_CO2linear_Au111_langevin.py
ase/test/md/test_ce_curvature.py
ase/test/md/test_ce_logging.py
ase/test/md/test_ce_potentiostat.py
ase/test/md/test_fixrotation.py
ase/test/md/test_idealgas.py
ase/test/md/test_langevin_switching.py
ase/test/md/test_maxwellboltzmann.py
ase/test/md/test_md.py
ase/test/md/test_md_logger.py
ase/test/md/test_md_logger_interval.py
ase/test/md/test_nvt_npt.py
ase/test/md/test_phonon_md_init.py
ase/test/md/test_velocity_distribution.py
ase/test/md/test_verlet_thermostats_asap.py
ase/test/neb/__init__.py
ase/test/neb/test_COCu111.py
ase/test/neb/test_COCu111_2.py
ase/test/neb/test_autoneb.py
ase/test/neb/test_dynamic_neb.py
ase/test/neb/test_idpp.py
ase/test/neb/test_interpolate_images.py
ase/test/neb/test_neb_tr.py
ase/test/neb/test_precon_neb.py
ase/test/neb/test_shared_calculator_neb.py
ase/test/neighbor/__init__.py
ase/test/neighbor/test_neighbor.py
ase/test/neighbor/test_neighbor_initialization.py
ase/test/neighbor/test_neighbor_kernel.py
ase/test/optimize/__init__.py
ase/test/optimize/test_bad_restart.py
ase/test/optimize/test_fire.py
ase/test/optimize/test_minimahop.py
ase/test/optimize/test_optimizers.py
ase/test/optimize/test_replay.py
ase/test/precon/__init__.py
ase/test/precon/test_amin.py
ase/test/precon/test_ff_and_precon_c60.py
ase/test/precon/test_lbfgs.py
ase/test/precon/test_precon_assembly.py
ase/test/precon/test_smallcell.py
ase/test/precon/test_unitcellfilter.py
ase/test/spacegroup/test_space_group_data.py
ase/test/spacegroup/test_spacegroup.py
ase/test/spacegroup/test_spacegroup_crystal.py
ase/test/spacegroup/test_spacegroup_utils.py
ase/test/spectrum/__init__.py
ase/test/spectrum/test_doscollection.py
ase/test/spectrum/test_dosdata.py
ase/test/standardization/__init__.py
ase/test/standardization/test_properties.py
ase/test/testdata/172_defs.par
ase/test/testdata/eam_Pt_u3.dat
ase/test/testdata/gpaw_expected_text_output
ase/test/testdata/lammpsdata_input.data
ase/test/testdata/lammpslib_simple_input.data
ase/test/testdata/nomad-images.nomad-json
ase/test/testdata/opls_structure_ext.xyz
ase/test/testdata/qbox_04_md_ntc.reference.xml
ase/test/testdata/qbox_test.xml
ase/test/testdata/vasp/OUTCAR_example_1
ase/test/testdata/vasp/POSCAR_example_1
ase/test/transport/__init__.py
ase/test/transport/test_transport_calculator.py
ase/test/vibrations/__init__.py
ase/test/vibrations/test_albrecht.py
ase/test/vibrations/test_bond_polarizability_raman.py
ase/test/vibrations/test_combine.py
ase/test/vibrations/test_folding.py
ase/test/vibrations/test_franck_condon.py
ase/test/vibrations/test_pickle2json.py
ase/test/vibrations/test_placzek.py
ase/test/vibrations/test_profeta_albrecht.py
ase/test/vibrations/test_vib.py
ase/test/vibrations/test_vibrations_example.py
ase/transport/__init__.py
ase/transport/calculators.py
ase/transport/greenfunction.py
ase/transport/selfenergy.py
ase/transport/stm.py
ase/transport/tools.py
ase/utils/__init__.py
ase/utils/arraywrapper.py
ase/utils/bee.py
ase/utils/build_web_page.py
ase/utils/cext.py
ase/utils/deltacodesdft.py
ase/utils/distance.py
ase/utils/eos.py
ase/utils/extrapolate.py
ase/utils/ff.py
ase/utils/filecache.py
ase/utils/forcecurve.py
ase/utils/geometry.py
ase/utils/linesearch.py
ase/utils/linesearcharmijo.py
ase/utils/newrelease.py
ase/utils/parsemath.py
ase/utils/plotting.py
ase/utils/sphinx.py
ase/utils/structure_comparator.py
ase/utils/timing.py
ase/utils/xrdebye.py
ase/vibrations/__init__.py
ase/vibrations/albrecht.py
ase/vibrations/data.py
ase/vibrations/franck_condon.py
ase/vibrations/infrared.py
ase/vibrations/pickle2json.py
ase/vibrations/placzek.py
ase/vibrations/raman.py
ase/vibrations/resonant_raman.py
ase/vibrations/vibrations.py
ase/visualize/__init__.py
ase/visualize/external.py
ase/visualize/mlab.py
ase/visualize/ngl.py
ase/visualize/paraview_script.py
ase/visualize/plot.py
ase/visualize/sage.py
ase/visualize/x3d.py
bin/ase
doc/.gitignore
doc/ASE.bib
doc/Makefile
doc/about.rst
doc/ase-gui.desktop
doc/cmdline.rst
doc/conf.py
doc/contact.rst
doc/ecosystem.rst
doc/ext.py
doc/faq.rst
doc/images.py
doc/index.rst
doc/install.rst
doc/logo.py
doc/numpy.rst
doc/python.rst
doc/releasenotes.rst
doc/tips.rst
doc/ase/ase.rst
doc/ase/atom.rst
doc/ase/atoms.py
doc/ase/atoms.rst
doc/ase/cell.rst
doc/ase/collections.rst
doc/ase/constraints.rst
doc/ase/data.rst
doc/ase/dimer.rst
doc/ase/eos.rst
doc/ase/fix_symmetry_example.py
doc/ase/formula.rst
doc/ase/geometry.rst
doc/ase/lattice.rst
doc/ase/legacy.rst
doc/ase/md.rst
doc/ase/neb.rst
doc/ase/neighborlist.rst
doc/ase/optimize.rst
doc/ase/parallel.rst
doc/ase/phonons.rst
doc/ase/phonons_Al_fcc.py
doc/ase/plot_radii.py
doc/ase/precon.py
doc/ase/symbols.rst
doc/ase/units.rst
doc/ase/utils.rst
doc/ase/xrdebye.py
doc/ase/xrdebye.rst
doc/ase/build/build.rst
doc/ase/build/connected.rst
doc/ase/build/general_surface.py
doc/ase/build/general_surface.tex
doc/ase/build/structure.py
doc/ase/build/surface.py
doc/ase/build/surface.rst
doc/ase/build/tools.rst
doc/ase/calculators/FHI-aims.rst
doc/ase/calculators/INCAR_NaCl
doc/ase/calculators/NaCl.py
doc/ase/calculators/abinit.rst
doc/ase/calculators/ace.rst
doc/ase/calculators/amber.rst
doc/ase/calculators/ase_castep_demo.py
doc/ase/calculators/calculators.rst
doc/ase/calculators/castep.rst
doc/ase/calculators/checkpointing.rst
doc/ase/calculators/cp2k.rst
doc/ase/calculators/crystal.rst
doc/ase/calculators/demon.rst
doc/ase/calculators/demonnano.rst
doc/ase/calculators/demonnano_ex1_relax.py
doc/ase/calculators/dftb.rst
doc/ase/calculators/dftb_ex1_relax.py
doc/ase/calculators/dftb_ex2_relaxbyDFTB.py
doc/ase/calculators/dftb_ex3_make_2h2o.py
doc/ase/calculators/dftd3.rst
doc/ase/calculators/dftd3_alone.py
doc/ase/calculators/dftd3_gpaw.py
doc/ase/calculators/dmol.rst
doc/ase/calculators/eam.rst
doc/ase/calculators/emt.rst
doc/ase/calculators/espresso.rst
doc/ase/calculators/exciting.py
doc/ase/calculators/exciting.rst
doc/ase/calculators/fcc_Ni_fleur.py
doc/ase/calculators/fleur.rst
doc/ase/calculators/gamess_us.rst
doc/ase/calculators/gaussian.rst
doc/ase/calculators/gromacs.rst
doc/ase/calculators/gromacs_example_mm_relax.py
doc/ase/calculators/gromacs_example_mm_relax2.py
doc/ase/calculators/gulp.rst
doc/ase/calculators/gulp_example.py
doc/ase/calculators/his.pdb
doc/ase/calculators/jacapo.rst
doc/ase/calculators/kim.rst
doc/ase/calculators/lammps.rst
doc/ase/calculators/lammpsrun.rst
doc/ase/calculators/loggingcalc.rst
doc/ase/calculators/mixing.rst
doc/ase/calculators/mopac.rst
doc/ase/calculators/nwchem.rst
doc/ase/calculators/octopus.rst
doc/ase/calculators/octopus_ethanol.py
doc/ase/calculators/octopus_silicon.py
doc/ase/calculators/onetep.rst
doc/ase/calculators/openmx.rst
doc/ase/calculators/orca.rst
doc/ase/calculators/others.rst
doc/ase/calculators/psi4.rst
doc/ase/calculators/qchem.rst
doc/ase/calculators/qmmm.rst
doc/ase/calculators/siesta.rst
doc/ase/calculators/spc216.gro
doc/ase/calculators/test.rst
doc/ase/calculators/turbomole.rst
doc/ase/calculators/vasp.rst
doc/ase/calculators/vasp_si_bandstructure.py
doc/ase/calculators/socketio/example_abinit.py
doc/ase/calculators/socketio/example_aims.py
doc/ase/calculators/socketio/example_client_gpaw.py
doc/ase/calculators/socketio/example_dftb.py
doc/ase/calculators/socketio/example_espresso.py
doc/ase/calculators/socketio/example_nwchem.py
doc/ase/calculators/socketio/example_server.py
doc/ase/calculators/socketio/example_siesta.py
doc/ase/calculators/socketio/socketio.rst
doc/ase/cluster/cluster.py
doc/ase/cluster/cluster.rst
doc/ase/db/db.py
doc/ase/db/db.rst
doc/ase/dft/bader.rst
doc/ase/dft/bandgap.rst
doc/ase/dft/bs.py
doc/ase/dft/bz.py
doc/ase/dft/dft.rst
doc/ase/dft/dos.py
doc/ase/dft/dos.rst
doc/ase/dft/kpoints.py
doc/ase/dft/kpoints.rst
doc/ase/dft/stm.rst
doc/ase/dft/wannier.rst
doc/ase/ga/ga.rst
doc/ase/gui/basics.rst
doc/ase/gui/calculate.rst
doc/ase/gui/edit.rst
doc/ase/gui/gui.rst
doc/ase/gui/setup.rst
doc/ase/gui/tools.rst
doc/ase/gui/view.rst
doc/ase/io/172_ext.xyz
doc/ase/io/io.rst
doc/ase/io/io_csv.py
doc/ase/io/io_formats.py
doc/ase/io/iopng.py
doc/ase/io/opls.py
doc/ase/io/opls.rst
doc/ase/io/save_C2H4.py
doc/ase/io/save_pov.py
doc/ase/io/trajectory.rst
doc/ase/io/ulm.rst
doc/ase/io/view_172_mod.py
doc/ase/io/write_lammps.py
doc/ase/phasediagram/cuau.py
doc/ase/phasediagram/ktao.py
doc/ase/phasediagram/phasediagram.rst
doc/ase/phasediagram/zno.py
doc/ase/spacegroup/spacegroup-al.py
doc/ase/spacegroup/spacegroup-cosb3.py
doc/ase/spacegroup/spacegroup-diamond.py
doc/ase/spacegroup/spacegroup-fe.py
doc/ase/spacegroup/spacegroup-mg.py
doc/ase/spacegroup/spacegroup-nacl.py
doc/ase/spacegroup/spacegroup-rutile.py
doc/ase/spacegroup/spacegroup-skutterudite.py
doc/ase/spacegroup/spacegroup.py
doc/ase/spacegroup/spacegroup.rst
doc/ase/spectrum/doscollection.rst
doc/ase/spectrum/dosdata.rst
doc/ase/spectrum/spectrum.rst
doc/ase/thermochemistry/ethane.py
doc/ase/thermochemistry/gold.py
doc/ase/thermochemistry/nitrogen.py
doc/ase/thermochemistry/thermochemistry.py
doc/ase/thermochemistry/thermochemistry.rst
doc/ase/transport/transport.rst
doc/ase/transport/transport_setup.py
doc/ase/vibrations/H2Morse_calc_overlap.py
doc/ase/vibrations/H2_ir.py
doc/ase/vibrations/H2_optical.py
doc/ase/vibrations/H2_optical_overlap.py
doc/ase/vibrations/franck_condon.rst
doc/ase/vibrations/infrared.rst
doc/ase/vibrations/modes.rst
doc/ase/vibrations/raman.rst
doc/ase/vibrations/vibrations.rst
doc/ase/visualize/matplotlib_plot_atoms.py
doc/ase/visualize/mlab_options.py
doc/ase/visualize/stem_image.jpg
doc/ase/visualize/visualize.rst
doc/development/bugs.rst
doc/development/calculators.rst
doc/development/contribute.rst
doc/development/development.rst
doc/development/licenseinfo.rst
doc/development/making_movies.rst
doc/development/newrelease.rst
doc/development/python_codingstandard.rst
doc/development/tests.rst
doc/development/translate.rst
doc/development/writepngs.py
doc/development/writing_documentation_ase.rst
doc/development/proposals/calculators.rst
doc/development/proposals/labels.rst
doc/development/proposals/proposals.rst
doc/easybuild/ASE-3.14.1-foss-2016b-Python-2.7.12.eb
doc/easybuild/ASE-3.14.1-foss-2016b-Python-3.5.2.eb
doc/easybuild/ASE-3.15.0-foss-2016b-Python-2.7.12.eb
doc/easybuild/ASE-3.15.0-foss-2016b-Python-3.5.2.eb
doc/easybuild/ASE-3.15.0-foss-2017b-Python-3.6.2.eb
doc/gallery/gallery.rst
doc/gallery/o2pt100.py
doc/gallery/ptable.py
doc/gettingstarted/N2Cu.py
doc/gettingstarted/gettingstarted.rst
doc/gettingstarted/surface.py
doc/gettingstarted/surface.rst
doc/gettingstarted/cluster/cluster.rst
doc/gettingstarted/cluster/solution/Ag_part1_optimise.py
doc/gettingstarted/cluster/solution/Ag_part2_groundstate.py
doc/gettingstarted/cluster/solution/Ag_part3_dos.py
doc/gettingstarted/external_calculators/ext_intro.rst
doc/gettingstarted/manipulating_atoms/WL.py
doc/gettingstarted/manipulating_atoms/interface-h2o.py
doc/gettingstarted/manipulating_atoms/manipulating_atoms.py
doc/gettingstarted/manipulating_atoms/manipulating_atoms.rst
doc/gettingstarted/tut01_molecule/molecule.rst
doc/gettingstarted/tut01_molecule/solution/binding_curve.py
doc/gettingstarted/tut01_molecule/solution/plot_binding_curve.py
doc/gettingstarted/tut01_molecule/solution/spinpol.py
doc/gettingstarted/tut02_h2o_structure/h2o.rst
doc/gettingstarted/tut02_h2o_structure/solution/optimise.py
doc/gettingstarted/tut02_h2o_structure/solution/optimise_aims.py
doc/gettingstarted/tut02_h2o_structure/solution/optimise_aims_socketio.py
doc/gettingstarted/tut04_bulk/bulk.rst
doc/gettingstarted/tut04_bulk/solution/bulk_part1_groundstate.py
doc/gettingstarted/tut04_bulk/solution/bulk_part2_dos.py
doc/gettingstarted/tut04_bulk/solution/bulk_part3_bandstructure.py
doc/gettingstarted/tut04_bulk/solution/bulk_part4_cellopt.py
doc/gettingstarted/tut04_bulk/solution/bulk_part5_rutile_bands.py
doc/static/044482-glossy-black-icon-sports-hobbies-film-clapper.png
doc/static/China.png
doc/static/United_States_of_America.png
doc/static/abinit.png
doc/static/asap.png
doc/static/ase.css
doc/static/ase.ico
doc/static/ase.xpm
doc/static/ase256.png
doc/static/ase_trac.png
doc/static/atomistica.png
doc/static/bigdft.png
doc/static/castep.png
doc/static/cp2k.png
doc/static/crystal.png
doc/static/demon.png
doc/static/dftb.png
doc/static/dftd4.png
doc/static/dftk.png
doc/static/elk.png
doc/static/emt.png
doc/static/espresso.png
doc/static/exciting.png
doc/static/fhi-aims.png
doc/static/fleur.png
doc/static/gamess_us.png
doc/static/gpaw.png
doc/static/gromacs.png
doc/static/hotbit.png
doc/static/jdftx.png
doc/static/kim.png
doc/static/lammps.png
doc/static/nwchem.png
doc/static/octopus.png
doc/static/onetep.png
doc/static/openmx.png
doc/static/orca_logo_mpi.png
doc/static/psi4.png
doc/static/qchem.png
doc/static/siesta.png
doc/static/tm_logo_l.png
doc/static/vasp.png
doc/static/xtb.png
doc/templates/breadcrumbs.html
doc/tutorials/N2.py
doc/tutorials/N2Cu-Dissociation1.py
doc/tutorials/N2Cu-Dissociation2.py
doc/tutorials/N2Ru-Dissociation1.py
doc/tutorials/N2Ru-Dissociation2.py
doc/tutorials/atomization.rst
doc/tutorials/dissociation.rst
doc/tutorials/lattice_constant.py
doc/tutorials/lattice_constant.rst
doc/tutorials/povray_isosurface_tutorial.py
doc/tutorials/saving_graphics.py
doc/tutorials/test.py
doc/tutorials/tutorials.rst
doc/tutorials/acn_equil/acn_equil.py
doc/tutorials/acn_equil/acn_equil.rst
doc/tutorials/constraints/diffusion.py
doc/tutorials/constraints/diffusion.rst
doc/tutorials/constraints/diffusion4.py
doc/tutorials/db/ads.py
doc/tutorials/db/bulk.py
doc/tutorials/db/db.rst
doc/tutorials/db/ea.py
doc/tutorials/db/refs.py
doc/tutorials/db/run.py
doc/tutorials/defects/Popt-bcc2fcc.json
doc/tutorials/defects/Popt-bcc2sc.json
doc/tutorials/defects/Popt-fcc2fcc.json
doc/tutorials/defects/Popt-fcc2sc.json
doc/tutorials/defects/Popt-sc2fcc.json
doc/tutorials/defects/Popt-sc2sc.json
doc/tutorials/defects/defects.rst
doc/tutorials/defects/periodic-images.py
doc/tutorials/defects/score-size.py
doc/tutorials/defects/supercells.py
doc/tutorials/deltacodesdft/all.py
doc/tutorials/deltacodesdft/calculate.py
doc/tutorials/deltacodesdft/deltacodesdft.rst
doc/tutorials/deltacodesdft/fit.py
doc/tutorials/deltacodesdft/tables.py
doc/tutorials/dimensionality/dimensionality.rst
doc/tutorials/dimensionality/dimexample.py
doc/tutorials/dimensionality/isolation_example.py
doc/tutorials/eos/eos.py
doc/tutorials/eos/eos.rst
doc/tutorials/eos/eos1.py
doc/tutorials/eos/eos2.py
doc/tutorials/ga/basic_example_create_database.py
doc/tutorials/ga/basic_example_main_run.py
doc/tutorials/ga/ga_basic_calc.py
doc/tutorials/ga/ga_basic_parallel_main.py
doc/tutorials/ga/ga_basic_parameters.py
doc/tutorials/ga/ga_basic_pbs_main.py
doc/tutorials/ga/ga_bulk.rst
doc/tutorials/ga/ga_bulk_relax.py
doc/tutorials/ga/ga_bulk_run.py
doc/tutorials/ga/ga_bulk_start.py
doc/tutorials/ga/ga_convex_hull.rst
doc/tutorials/ga/ga_convex_run.py
doc/tutorials/ga/ga_convex_start.py
doc/tutorials/ga/ga_fcc_alloys.rst
doc/tutorials/ga/ga_fcc_alloys_main.py
doc/tutorials/ga/ga_fcc_alloys_relax.py
doc/tutorials/ga/ga_fcc_alloys_start.py
doc/tutorials/ga/ga_fcc_references.py
doc/tutorials/ga/ga_molecular_crystal.rst
doc/tutorials/ga/ga_molecular_crystal_relax.py
doc/tutorials/ga/ga_molecular_crystal_run.py
doc/tutorials/ga/ga_molecular_crystal_start.py
doc/tutorials/ga/ga_optimize.rst
doc/tutorials/ga/plot_convex_hull.py
doc/tutorials/ga/run.py
doc/tutorials/md/md.rst
doc/tutorials/md/moldyn1.py
doc/tutorials/md/moldyn2.py
doc/tutorials/md/moldyn3.py
doc/tutorials/md/moldyn4.py
doc/tutorials/minimahopping/Cu2_Pt110.py
doc/tutorials/minimahopping/mhsummary.py
doc/tutorials/minimahopping/minimahopping.py
doc/tutorials/minimahopping/minimahopping.rst
doc/tutorials/neb/diffusion.py
doc/tutorials/neb/diffusion.rst
doc/tutorials/neb/diffusion1.py
doc/tutorials/neb/diffusion2.py
doc/tutorials/neb/diffusion3.py
doc/tutorials/neb/diffusion4.py
doc/tutorials/neb/diffusion5.py
doc/tutorials/neb/idpp.rst
doc/tutorials/neb/idpp1.py
doc/tutorials/neb/idpp2.py
doc/tutorials/neb/idpp3.py
doc/tutorials/neb/idpp4.py
doc/tutorials/qmmm/qmmm.rst
doc/tutorials/qmmm/water_dimer.py
doc/tutorials/selfdiffusion/al110.rst
doc/tutorials/selfdiffusion/dimer_along.py
doc/tutorials/selfdiffusion/neb1.py
doc/tutorials/selfdiffusion/neb2.py
doc/tutorials/selfdiffusion/neb3.py
doc/tutorials/selfdiffusion/plot.py
doc/tutorials/tipnp_equil/tip3p_equil.py
doc/tutorials/tipnp_equil/tipnp_equil.rst
doc/tutorials/tut03_vibrations/vibrations.rst
doc/tutorials/tut06_database/database.rst
doc/tutorials/tut06_database/solution/solution.py
doc/tutorials/wannier/benzene.py
doc/tutorials/wannier/plot_band_structure.py
doc/tutorials/wannier/plot_spectral_weight.py
doc/tutorials/wannier/polyacetylene.py
doc/tutorials/wannier/wannier.rst
doc/tutorials/wannier/wannier_benzene.py
doc/tutorials/wannier/wannier_polyacetylene.py
doc/workshop/workshop.rst
tools/ase-build
tools/ase-db
tools/ase-gui
tools/ase-info
tools/ase-run