AUTHORS.txt
CHANGELOG.md
LICENSE.txt
MANIFEST.in
PyPI-README.rst
README.rst
setup.cfg
setup.json
setup.py
aiida_siesta/__init__.py
aiida_siesta.egg-info/PKG-INFO
aiida_siesta.egg-info/SOURCES.txt
aiida_siesta.egg-info/dependency_links.txt
aiida_siesta.egg-info/entry_points.txt
aiida_siesta.egg-info/requires.txt
aiida_siesta.egg-info/top_level.txt
aiida_siesta/calculations/__init__.py
aiida_siesta/calculations/siesta.py
aiida_siesta/calculations/stm.py
aiida_siesta/calculations/tkdict.py
aiida_siesta/commands/__init__.py
aiida_siesta/commands/data_psf.py
aiida_siesta/commands/data_psml.py
aiida_siesta/data/__init__.py
aiida_siesta/data/atomic_orbitals.py
aiida_siesta/data/common.py
aiida_siesta/data/ion.py
aiida_siesta/data/psf.py
aiida_siesta/data/psml.py
aiida_siesta/examples/00_README
aiida_siesta/examples/__init__.py
aiida_siesta/examples/fixtures/O2_ICSD_173933.cif
aiida_siesta/examples/fixtures/Si.ion.xml
aiida_siesta/examples/fixtures/__init__.py
aiida_siesta/examples/fixtures/lua_scripts/neb.lua
aiida_siesta/examples/fixtures/lua_scripts/relax_geometry_lbfgs.lua
aiida_siesta/examples/fixtures/neb_data/image-0.xyz
aiida_siesta/examples/fixtures/neb_data/image-1.xyz
aiida_siesta/examples/fixtures/neb_data/image-2.xyz
aiida_siesta/examples/fixtures/neb_data/image-3.xyz
aiida_siesta/examples/fixtures/neb_data/image-4.xyz
aiida_siesta/examples/fixtures/neb_data/image-5.xyz
aiida_siesta/examples/fixtures/neb_data/image-6.xyz
aiida_siesta/examples/fixtures/sample_psf/C.psf
aiida_siesta/examples/fixtures/sample_psf/Cr.psf
aiida_siesta/examples/fixtures/sample_psf/Fe.psf
aiida_siesta/examples/fixtures/sample_psf/Ge.psf
aiida_siesta/examples/fixtures/sample_psf/H.psf
aiida_siesta/examples/fixtures/sample_psf/O.psf
aiida_siesta/examples/fixtures/sample_psf/Si.psf
aiida_siesta/examples/fixtures/sample_psml/Ba.sc-ionic-siesta-vnl.psml
aiida_siesta/examples/fixtures/sample_psml/C.psml
aiida_siesta/examples/fixtures/sample_psml/H.psml
aiida_siesta/examples/fixtures/sample_psml/Hg.psml
aiida_siesta/examples/fixtures/sample_psml/O.psml
aiida_siesta/examples/fixtures/sample_psml/Si.psml
aiida_siesta/examples/fixtures/sample_psml/fe.spin.psml
aiida_siesta/examples/plugins/00_README
aiida_siesta/examples/plugins/__init__.py
aiida_siesta/examples/plugins/siesta/__init__.py
aiida_siesta/examples/plugins/siesta/example_bands.py
aiida_siesta/examples/plugins/siesta/example_cif_bands.py
aiida_siesta/examples/plugins/siesta/example_first.py
aiida_siesta/examples/plugins/siesta/example_geom_fail.py
aiida_siesta/examples/plugins/siesta/example_ghost.py
aiida_siesta/examples/plugins/siesta/example_ghost_relax.py
aiida_siesta/examples/plugins/siesta/example_ion.py
aiida_siesta/examples/plugins/siesta/example_ldos.py
aiida_siesta/examples/plugins/siesta/example_lua_relax.py
aiida_siesta/examples/plugins/siesta/example_magnetic_bands.py
aiida_siesta/examples/plugins/siesta/example_molecule.py
aiida_siesta/examples/plugins/siesta/example_neb.py
aiida_siesta/examples/plugins/siesta/example_optical.py
aiida_siesta/examples/plugins/siesta/example_protocols.py
aiida_siesta/examples/plugins/siesta/example_psf_family.py
aiida_siesta/examples/plugins/siesta/example_psml.py
aiida_siesta/examples/plugins/siesta/example_relax.py
aiida_siesta/examples/plugins/siesta/example_restart.py
aiida_siesta/examples/plugins/siesta/example_scf_fail.py
aiida_siesta/examples/plugins/siesta/example_soc_bands.py
aiida_siesta/examples/plugins/siesta/example_varcell.py
aiida_siesta/examples/plugins/siesta/data/O2_ICSD_173933.cif
aiida_siesta/examples/plugins/siesta/data/__init__.py
aiida_siesta/examples/plugins/siesta/data/sample-psf-family/C.psf
aiida_siesta/examples/plugins/siesta/data/sample-psf-family/Cr.psf
aiida_siesta/examples/plugins/siesta/data/sample-psf-family/Fe.psf
aiida_siesta/examples/plugins/siesta/data/sample-psf-family/Ge.psf
aiida_siesta/examples/plugins/siesta/data/sample-psf-family/H.psf
aiida_siesta/examples/plugins/siesta/data/sample-psf-family/O.psf
aiida_siesta/examples/plugins/siesta/data/sample-psf-family/Si.psf
aiida_siesta/examples/plugins/siesta/data/sample-psml-family/Ba.sc-ionic-siesta-vnl.psml
aiida_siesta/examples/plugins/siesta/data/sample-psml-family/C.psml
aiida_siesta/examples/plugins/siesta/data/sample-psml-family/H.psml
aiida_siesta/examples/plugins/siesta/data/sample-psml-family/Hg.psml
aiida_siesta/examples/plugins/siesta/data/sample-psml-family/O.psml
aiida_siesta/examples/plugins/siesta/data/sample-psml-family/Si.psml
aiida_siesta/examples/plugins/siesta/data/sample-psml-family/fe.spin.psml
aiida_siesta/examples/plugins/stm/__init__.py
aiida_siesta/examples/plugins/stm/example_current.py
aiida_siesta/examples/plugins/stm/example_height.py
aiida_siesta/examples/plugins/stm/get_stm_image.py
aiida_siesta/examples/workflows/00_README
aiida_siesta/examples/workflows/__init__.py
aiida_siesta/examples/workflows/example_bandgap.py
aiida_siesta/examples/workflows/example_convergence.py
aiida_siesta/examples/workflows/example_eos.py
aiida_siesta/examples/workflows/example_epsilon.py
aiida_siesta/examples/workflows/example_family_and_ghost.py
aiida_siesta/examples/workflows/example_first.py
aiida_siesta/examples/workflows/example_iterate.py
aiida_siesta/examples/workflows/example_neb_ghost.py
aiida_siesta/examples/workflows/example_protocols.py
aiida_siesta/examples/workflows/example_protocols_stm.py
aiida_siesta/examples/workflows/example_seq_converger.py
aiida_siesta/examples/workflows/example_stm.py
aiida_siesta/examples/workflows/example_stm_magn.py
aiida_siesta/examples/workflows/get_stm_image.py
aiida_siesta/groups/__init__.py
aiida_siesta/groups/pseudos.py
aiida_siesta/parsers/__init__.py
aiida_siesta/parsers/json_time.py
aiida_siesta/parsers/siesta.py
aiida_siesta/parsers/stm.py
aiida_siesta/utils/__init__.py
aiida_siesta/utils/converge_absclass.py
aiida_siesta/utils/epsilon.py
aiida_siesta/utils/generator_absclass.py
aiida_siesta/utils/inputs_generators.py
aiida_siesta/utils/iterate_absclass.py
aiida_siesta/utils/neb.py
aiida_siesta/utils/pao_manager.py
aiida_siesta/utils/plot_neb_info.py
aiida_siesta/utils/protocols.py
aiida_siesta/utils/protocols_registry.yaml
aiida_siesta/utils/structures.py
aiida_siesta/utils/tkdict.py
aiida_siesta/utils/warn.py
aiida_siesta/utils/xyz_utils.py
aiida_siesta/utils/protocols_system/__init__.py
aiida_siesta/utils/protocols_system/generator_absclass.py
aiida_siesta/utils/protocols_system/input_generators.py
aiida_siesta/utils/protocols_system/protocols.py
aiida_siesta/utils/protocols_system/protocols_registry.yaml
aiida_siesta/workflows/__init__.py
aiida_siesta/workflows/bandgap.py
aiida_siesta/workflows/base.py
aiida_siesta/workflows/converge.py
aiida_siesta/workflows/eos.py
aiida_siesta/workflows/epsilon.py
aiida_siesta/workflows/iterate.py
aiida_siesta/workflows/neb_base.py
aiida_siesta/workflows/stm.py