CHANGELOG.rst
CONTRIBUTING.rst
COPYING
COPYING.LESSER
LICENSE
MANIFEST.in
README.rst
requirements.txt
setup.py
ase/__init__.py
ase/atom.py
ase/atoms.py
ase/autoneb.py
ase/constraints.py
ase/dimer.py
ase/eos.py
ase/infrared.py
ase/neb.py
ase/neighborlist.py
ase/parallel.py
ase/phasediagram.py
ase/phonons.py
ase/quaternions.py
ase/run.py
ase/structure.py
ase/thermochemistry.py
ase/units.py
ase/xrdebye.py
ase.egg-info/PKG-INFO
ase.egg-info/SOURCES.txt
ase.egg-info/dependency_links.txt
ase.egg-info/top_level.txt
ase/build/__init__.py
ase/build/__main__.py
ase/build/adsorb.py
ase/build/bulk.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/tools.py
ase/build/tube.py
ase/build/voids.py
ase/calculators/__init__.py
ase/calculators/abinit.py
ase/calculators/aims.py
ase/calculators/amber.py
ase/calculators/ase_qmmm_manyqm.py
ase/calculators/calculator.py
ase/calculators/castep.py
ase/calculators/checkpoint.py
ase/calculators/cp2k.py
ase/calculators/dacapo.py
ase/calculators/dftb.py
ase/calculators/eam.py
ase/calculators/elk.py
ase/calculators/emt.py
ase/calculators/exciting.py
ase/calculators/ff.py
ase/calculators/fleur.py
ase/calculators/gaussian.py
ase/calculators/general.py
ase/calculators/gromacs.py
ase/calculators/interface.py
ase/calculators/interfacechecker.py
ase/calculators/lammpsrun.py
ase/calculators/lj.py
ase/calculators/loggingcalc.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/qmmm.py
ase/calculators/singlepoint.py
ase/calculators/test.py
ase/calculators/tip3p.py
ase/calculators/turbomole.py
ase/calculators/vasp.py
ase/calculators/vdwcorrection.py
ase/calculators/demon/__init__.py
ase/calculators/demon/demon.py
ase/calculators/jacapo/__init__.py
ase/calculators/jacapo/changed.py
ase/calculators/jacapo/jacapo.py
ase/calculators/jacapo/lda_psp.py
ase/calculators/jacapo/mayavis.py
ase/calculators/jacapo/pbe_psp.py
ase/calculators/jacapo/pw91_psp.py
ase/calculators/jacapo/setup.py
ase/calculators/jacapo/validate.py
ase/calculators/jacapo/version.py
ase/calculators/jacapo/utils/__init__.py
ase/calculators/jacapo/utils/bader.py
ase/calculators/jacapo/utils/bandstructure.py
ase/calculators/jacapo/utils/bee.py
ase/calculators/jacapo/utils/findsym.py
ase/calculators/jacapo/utils/jmath.py
ase/calculators/jacapo/utils/sgroup.py
ase/calculators/jacapo/utils/symmol.py
ase/calculators/jacapo/utils/wannier.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/mbpt_lcao.py
ase/calculators/siesta/mbpt_lcao_io.py
ase/calculators/siesta/mbpt_lcao_utils.py
ase/calculators/siesta/parameters.py
ase/calculators/siesta/siesta.py
ase/calculators/siesta/siesta_raman.py
ase/cli/__init__.py
ase/cli/build.py
ase/cli/info.py
ase/cli/run.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/wulff.py
ase/cluster/data/__init__.py
ase/cluster/data/au.py
ase/cluster/data/fcc.py
ase/cluster/data/hcp.py
ase/cluster/data/symmetry.py
ase/collections/__init__.py
ase/collections/collection.py
ase/collections/create.py
ase/collections/g2.json
ase/collections/s22.json
ase/data/__init__.py
ase/data/alternatives.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/gmtkn30.py
ase/data/molecules.py
ase/data/s22.py
ase/data/tmfp06d.py
ase/data/tmgmjbp04n.py
ase/data/tmxr200x.py
ase/data/tmxr200x_tm1r2006.py
ase/data/tmxr200x_tm2r2007.py
ase/data/tmxr200x_tm3r2008.py
ase/data/vdw.py
ase/db/__init__.py
ase/db/__main__.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/plot.py
ase/db/postgresql.py
ase/db/row.py
ase/db/sqlite.py
ase/db/summary.py
ase/db/table.py
ase/db/static/style.css
ase/db/static/table.js
ase/db/templates/layout.html
ase/db/templates/more.html
ase/db/templates/summary.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/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/adsorbate_comparators.py
ase/ga/adsorbate_operators.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/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/standard_comparators.py
ase/ga/standardmutations.py
ase/ga/startgenerator.py
ase/ga/utilities.py
ase/geometry/__init__.py
ase/geometry/cell.py
ase/geometry/distance.py
ase/geometry/geometry.py
ase/gui/__init__.py
ase/gui/__main__.py
ase/gui/add.py
ase/gui/ag.py
ase/gui/calculator.py
ase/gui/colors.py
ase/gui/constraints.py
ase/gui/crystal.py
ase/gui/defaults.py
ase/gui/energyforces.py
ase/gui/execute.py
ase/gui/graphene.py
ase/gui/graphs.py
ase/gui/gui.py
ase/gui/i18n.py
ase/gui/images.py
ase/gui/minimize.py
ase/gui/modify.py
ase/gui/movie.py
ase/gui/nanoparticle.py
ase/gui/nanotube.py
ase/gui/neb.py
ase/gui/progress.py
ase/gui/quickinfo.py
ase/gui/render.py
ase/gui/repeat.py
ase/gui/rot_tools.py
ase/gui/rotate.py
ase/gui/save.py
ase/gui/settings.py
ase/gui/simulation.py
ase/gui/status.py
ase/gui/surfaceslab.py
ase/gui/ui.py
ase/gui/view.py
ase/gui/widgets.py
ase/gui/po/Makefile
ase/gui/po/ag.pot
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/gl/LC_MESSAGES/ag.po
ase/gui/po/zh_CN/LC_MESSAGES/ag.po
ase/io/__init__.py
ase/io/abinit.py
ase/io/aff.py
ase/io/aims.py
ase/io/bader.py
ase/io/bundlemanipulate.py
ase/io/bundletrajectory.py
ase/io/castep.py
ase/io/cfg.py
ase/io/cif.py
ase/io/cmdft.py
ase/io/cube.py
ase/io/dacapo.py
ase/io/db.py
ase/io/dftb.py
ase/io/elk.py
ase/io/eon.py
ase/io/eps.py
ase/io/espresso.py
ase/io/etsf.py
ase/io/exciting.py
ase/io/extxyz.py
ase/io/findsym.py
ase/io/foldtrajectory.py
ase/io/formats.py
ase/io/fortranfile.py
ase/io/gaussian.py
ase/io/gaussian_reader.py
ase/io/gen.py
ase/io/gpaw_out.py
ase/io/gpw.py
ase/io/gromacs.py
ase/io/gromos.py
ase/io/iwm.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/netcdftrajectory.py
ase/io/nwchem.py
ase/io/octopus.py
ase/io/opls.py
ase/io/pickletrajectory.py
ase/io/plt.py
ase/io/png.py
ase/io/pov.py
ase/io/proteindatabank.py
ase/io/py.py
ase/io/res.py
ase/io/sdf.py
ase/io/siesta.py
ase/io/trajectory.py
ase/io/turbomole.py
ase/io/ulm.py
ase/io/v_sim.py
ase/io/vasp.py
ase/io/vtkxml.py
ase/io/wien2k.py
ase/io/x3d.py
ase/io/xsd.py
ase/io/xsf.py
ase/io/xyz.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/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/velocitydistribution.py
ase/md/verlet.py
ase/optimize/__init__.py
ase/optimize/basin.py
ase/optimize/bfgs.py
ase/optimize/bfgslinesearch.py
ase/optimize/fire.py
ase/optimize/fmin_bfgs.py
ase/optimize/lbfgs.py
ase/optimize/mdmin.py
ase/optimize/minimahopping.py
ase/optimize/oldqn.py
ase/optimize/optimize.py
ase/optimize/sciopt.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/C2_Cu100.py
ase/optimize/test/C5H12.py
ase/optimize/test/CO_Au111.py
ase/optimize/test/Cu_bulk.py
ase/optimize/test/H2.py
ase/optimize/test/N2Cu_relax.py
ase/optimize/test/__init__.py
ase/optimize/test/generate_rst.py
ase/optimize/test/nanoparticle.py
ase/optimize/test/neb.py
ase/optimize/test/test.py
ase/spacegroup/__init__.py
ase/spacegroup/findsym.py
ase/spacegroup/spacegroup.dat
ase/spacegroup/spacegroup.py
ase/spacegroup/xtal.py
ase/test/Ag-Cu100.py
ase/test/CO2_Au111.py
ase/test/COCu111.py
ase/test/COCu111_2.py
ase/test/__init__.py
ase/test/__main__.py
ase/test/ag.py
ase/test/atom.py
ase/test/atoms_distance.py
ase/test/atoms_get_duplicates.py
ase/test/atoms_info_copy.py
ase/test/bader.py
ase/test/bandgap.py
ase/test/bandstructure.py
ase/test/basin.py
ase/test/build.py
ase/test/bulk.py
ase/test/c60.py
ase/test/center.py
ase/test/checkpoint.py
ase/test/com.py
ase/test/coverage.py
ase/test/crystal.py
ase/test/db.py
ase/test/db2.py
ase/test/db_web.py
ase/test/dependency_gtk.py
ase/test/dependency_matplotlib.py
ase/test/dihedralconstraint.py
ase/test/dimer.py
ase/test/dimer_method.py
ase/test/distance.py
ase/test/distmom.py
ase/test/doctests.py
ase/test/eam_pot.py
ase/test/eam_pot_test.py
ase/test/eam_test.py
ase/test/emt.py
ase/test/emt1.py
ase/test/emt2.py
ase/test/emt_h3o2m.py
ase/test/eos.py
ase/test/example.py
ase/test/external_force.py
ase/test/filter.py
ase/test/fire.py
ase/test/fix_bond_length_mic.py
ase/test/franck_condon.py
ase/test/geometry.py
ase/test/h2.py
ase/test/hcp.py
ase/test/hookean.py
ase/test/idpp.py
ase/test/kpts.py
ase/test/langevin.py
ase/test/maxwellboltzmann.py
ase/test/md.py
ase/test/mic.py
ase/test/minimahop.py
ase/test/mopac.py
ase/test/n2.py
ase/test/neb.py
ase/test/neb_tr.py
ase/test/neighbor.py
ase/test/niggli.py
ase/test/noncollinear.py
ase/test/pourbaix.py
ase/test/preconlbfgs.py
ase/test/properties.py
ase/test/pull.py
ase/test/qmmm.py
ase/test/quaternions.py
ase/test/rattle.py
ase/test/repeat_FixAtoms.py
ase/test/replay.py
ase/test/root_test.py
ase/test/rotate.py
ase/test/rotate_euler.py
ase/test/s22.py
ase/test/scaled_positions.py
ase/test/scientificpython_bug.py
ase/test/set_get_angle.py
ase/test/set_momenta.py
ase/test/singlepointcalc.py
ase/test/stm.py
ase/test/strain.py
ase/test/strain_emt.py
ase/test/stress.py
ase/test/surface.py
ase/test/thermochemistry.py
ase/test/things.py
ase/test/tip3p.py
ase/test/unitcellfilter.py
ase/test/unitcellfilter2.py
ase/test/units.py
ase/test/vacancy.py
ase/test/verlet.py
ase/test/vib.py
ase/test/abinit/__init__.py
ase/test/abinit/abinit_Si.py
ase/test/abinit/abinit_cmdline.py
ase/test/aims/H2O_aims.py
ase/test/aims/__init__.py
ase/test/aims/aims_cmdline.py
ase/test/amber/__init__.py
ase/test/amber/amber.py
ase/test/calculator/__init__.py
ase/test/calculator/al.py
ase/test/calculator/bandgap.py
ase/test/calculator/h2.py
ase/test/calculator/kd2mp.py
ase/test/calculator/traj.py
ase/test/castep/__init__.py
ase/test/castep/castep_interface.py
ase/test/constraints/__init__.py
ase/test/constraints/fixatoms.py
ase/test/constraints/fixbonds.py
ase/test/constraints/getindices.py
ase/test/constraints/setpos.py
ase/test/cp2k/__init__.py
ase/test/cp2k/cp2k_GeoOpt.py
ase/test/cp2k/cp2k_H2_LDA.py
ase/test/cp2k/cp2k_H2_LS.py
ase/test/cp2k/cp2k_H2_None.py
ase/test/cp2k/cp2k_H2_PBE.py
ase/test/cp2k/cp2k_H2_libxc.py
ase/test/cp2k/cp2k_MD.py
ase/test/cp2k/cp2k_O2.py
ase/test/cp2k/cp2k_restart.py
ase/test/cp2k/cp2k_stress.py
ase/test/demon/__init__.py
ase/test/demon/h2o.py
ase/test/dft/__init__.py
ase/test/dft/bandgap.py
ase/test/dftb/__init__.py
ase/test/dftb/test_simple.py
ase/test/dftb/test_tricky.py
ase/test/elk/Al_rmt.py
ase/test/elk/__init__.py
ase/test/elk/elk_cmdline.py
ase/test/eon/__init__.py
ase/test/eon/eon_masses.py
ase/test/eon/eon_readwrite.py
ase/test/exciting/__init__.py
ase/test/exciting/exciting.py
ase/test/fio/__init__.py
ase/test/fio/abinit.py
ase/test/fio/cfg.py
ase/test/fio/extxyz.py
ase/test/fio/info.py
ase/test/fio/jsonio.py
ase/test/fio/magmom.py
ase/test/fio/netcdftrajectory.py
ase/test/fio/nwchem.py
ase/test/fio/oi.py
ase/test/fio/oldtraj.py
ase/test/fio/res.py
ase/test/fio/trajectory.py
ase/test/fio/ulm.py
ase/test/fio/v_sim.py
ase/test/fio/vasp_out.py
ase/test/fio/xsf_spec.py
ase/test/fleur/__init__.py
ase/test/fleur/fleur_cmdline.py
ase/test/ga/__init__.py
ase/test/ga/basic_example_create_database.py
ase/test/ga/basic_example_main_run.py
ase/test/ga/create_database.py
ase/test/ga/cutandsplicepairing.py
ase/test/ga/database_logic.py
ase/test/ga/element_operators.py
ase/test/ga/mutations.py
ase/test/ga/particle_comparators.py
ase/test/ga/particle_operators.py
ase/test/ga/standardcomparator.py
ase/test/ga/utilities.py
ase/test/gaussian/__init__.py
ase/test/gaussian/gaussian_cmdline.py
ase/test/gaussian/h2of.py
ase/test/gaussian/water.py
ase/test/gpaw/__init__.py
ase/test/gpaw/no_spin_and_spin.py
ase/test/gromacs/__init__.py
ase/test/gromacs/test_gromacs.py
ase/test/gui/__init__.py
ase/test/gui/run.py
ase/test/gui/ui.py
ase/test/jacapo/__init__.py
ase/test/jacapo/jacapo.py
ase/test/lammpsdata/__init__.py
ase/test/lammpsdata/lammpsdata.py
ase/test/nwchem/__init__.py
ase/test/nwchem/nwchem_broken_symmetry.py
ase/test/nwchem/nwchem_cmdline.py
ase/test/nwchem/nwchem_h3o2m.py
ase/test/nwchem/nwchem_spin_symmetry.py
ase/test/nwchem/nwchem_strong_levelshift.py
ase/test/octopus/__init__.py
ase/test/octopus/big-test.py
ase/test/octopus/restart-octopus.py
ase/test/octopus/test-octopus.py
ase/test/onetep/__init__.py
ase/test/onetep/onetep.py
ase/test/siesta/__init__.py
ase/test/siesta/siesta.py
ase/test/siesta/mbpt_lcao/__init__.py
ase/test/siesta/mbpt_lcao/script_mbpt_lcao.py
ase/test/siesta/mbpt_lcao/script_raman.py
ase/test/siesta/test_scripts/__init__.py
ase/test/siesta/test_scripts/CH4/__init__.py
ase/test/siesta/test_scripts/CH4/script.py
ase/test/siesta/test_scripts/H2/__init__.py
ase/test/siesta/test_scripts/H2/script.py
ase/test/siesta/test_scripts/Na8/__init__.py
ase/test/siesta/test_scripts/Na8/script.py
ase/test/siesta/test_scripts/Si/__init__.py
ase/test/siesta/test_scripts/Si/script.py
ase/test/turbomole/__init__.py
ase/test/turbomole/turbomole_H2.py
ase/test/turbomole/turbomole_h3o2m.py
ase/test/vasp/__init__.py
ase/test/vasp/vasp_Al_volrelax.py
ase/test/vasp/vasp_cell.py
ase/test/vasp/vasp_co.py
ase/test/vasp/vasp_kpoints.py
ase/test/vasp/vasp_xc.py
ase/test/vasp/vasp_xml.py
ase/transport/__init__.py
ase/transport/calculators.py
ase/transport/greenfunction.py
ase/transport/selfenergy.py
ase/transport/stm.py
ase/transport/stm_test.py
ase/transport/test_transport_calulator.py
ase/transport/tools.py
ase/utils/__init__.py
ase/utils/_linprog.py
ase/utils/bee.py
ase/utils/build_web_page.py
ase/utils/distance.py
ase/utils/eos.py
ase/utils/extrapolate.py
ase/utils/ff.py
ase/utils/geometry.py
ase/utils/linesearch.py
ase/utils/linesearcharmijo.py
ase/utils/memory.py
ase/utils/sphinx.py
ase/utils/stylecheck.py
ase/utils/timing.py
ase/vibrations/__init__.py
ase/vibrations/franck_condon.py
ase/vibrations/infrared.py
ase/vibrations/resonant_raman.py
ase/vibrations/vibrations.py
ase/visualize/__init__.py
ase/visualize/colortable.py
ase/visualize/fieldplotter.py
ase/visualize/mlab.py
ase/visualize/primiplotter.py
ase/visualize/sage.py
tools/_ase_bash_complete.py
tools/ase-build
tools/ase-build.bat
tools/ase-db
tools/ase-db.bat
tools/ase-gui
tools/ase-gui.bat
tools/ase-info
tools/ase-info.bat
tools/ase-run
tools/ase-run.bat