LICENSE
MANIFEST.in
README.md
setup.json
setup.py
aiida_nanotech_empa/__init__.py
aiida_nanotech_empa.egg-info/PKG-INFO
aiida_nanotech_empa.egg-info/SOURCES.txt
aiida_nanotech_empa.egg-info/dependency_links.txt
aiida_nanotech_empa.egg-info/entry_points.txt
aiida_nanotech_empa.egg-info/requires.txt
aiida_nanotech_empa.egg-info/top_level.txt
aiida_nanotech_empa/parsers/__init__.py
aiida_nanotech_empa/parsers/cp2k_gw_parser.py
aiida_nanotech_empa/parsers/cubegen_pymol_parser.py
aiida_nanotech_empa/parsers/gaussian_casscf_parser.py
aiida_nanotech_empa/parsers/pp_parser.py
aiida_nanotech_empa/schedulers/__init__.py
aiida_nanotech_empa/schedulers/lsf_ethz_euler.py
aiida_nanotech_empa/utils/__init__.py
aiida_nanotech_empa/utils/analyze_structure.py
aiida_nanotech_empa/utils/common_utils.py
aiida_nanotech_empa/utils/cube_utils.py
aiida_nanotech_empa/utils/gaussian_wcs_postprocess.py
aiida_nanotech_empa/utils/pymol_render.py
aiida_nanotech_empa/workflows/__init__.py
aiida_nanotech_empa/workflows/cp2k/__init__.py
aiida_nanotech_empa/workflows/cp2k/adsorbed_gw_ic_workchain.py
aiida_nanotech_empa/workflows/cp2k/bulk_opt_workchain.py
aiida_nanotech_empa/workflows/cp2k/cp2k_utils.py
aiida_nanotech_empa/workflows/cp2k/molecule_gw_workchain.py
aiida_nanotech_empa/workflows/cp2k/molecule_opt_workchain.py
aiida_nanotech_empa/workflows/cp2k/slab_opt_workchain.py
aiida_nanotech_empa/workflows/cp2k/data/ALL_POTENTIALS
aiida_nanotech_empa/workflows/cp2k/data/BASIS_DEFAULT
aiida_nanotech_empa/workflows/cp2k/data/BASIS_MOLOPT
aiida_nanotech_empa/workflows/cp2k/data/GW_BASIS_SET
aiida_nanotech_empa/workflows/cp2k/data/K_GW_BASIS
aiida_nanotech_empa/workflows/cp2k/data/POTENTIAL
aiida_nanotech_empa/workflows/cp2k/data/POTENTIALS_DEFAULT
aiida_nanotech_empa/workflows/cp2k/data/RI_HFX_BASIS_all
aiida_nanotech_empa/workflows/cp2k/data/atomic_kinds.yml
aiida_nanotech_empa/workflows/cp2k/protocols/bulk_opt_protocol.yml
aiida_nanotech_empa/workflows/cp2k/protocols/cell_opt_protocol.yml
aiida_nanotech_empa/workflows/cp2k/protocols/gw_protocols.yml
aiida_nanotech_empa/workflows/cp2k/protocols/molecule_opt_protocol.yml
aiida_nanotech_empa/workflows/cp2k/protocols/slab_opt_protocol.yml
aiida_nanotech_empa/workflows/gaussian/__init__.py
aiida_nanotech_empa/workflows/gaussian/casscf_series_workchain.py
aiida_nanotech_empa/workflows/gaussian/casscf_workchain.py
aiida_nanotech_empa/workflows/gaussian/common.py
aiida_nanotech_empa/workflows/gaussian/constr_opt_chain_workchain.py
aiida_nanotech_empa/workflows/gaussian/delta_scf_workchain.py
aiida_nanotech_empa/workflows/gaussian/hf_mp2_workchain.py
aiida_nanotech_empa/workflows/gaussian/natorb_workchain.py
aiida_nanotech_empa/workflows/gaussian/relax_workchain.py
aiida_nanotech_empa/workflows/gaussian/scf_workchain.py
aiida_nanotech_empa/workflows/gaussian/spin_workchain.py
aiida_nanotech_empa/workflows/qe/__init__.py
aiida_nanotech_empa/workflows/qe/nanoribbon.py
examples/__init__.py