LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
bin/kelpie
kelpie/__init__.py
kelpie/io.py
kelpie/structure.py
kelpie/vasp_calculation_data.py
kelpie/vasp_input_generator.py
kelpie/vasp_output_parser.py
kelpie/vasp_run_manager.py
kelpie.egg-info/PKG-INFO
kelpie.egg-info/SOURCES.txt
kelpie.egg-info/dependency_links.txt
kelpie.egg-info/requires.txt
kelpie.egg-info/top_level.txt
kelpie/data/__init__.py
kelpie/data/standard_atomic_weights.json
kelpie/scheduler_settings/__init__.py
kelpie/scheduler_settings/cori_haswell.json
kelpie/scheduler_settings/cori_knl.json
kelpie/scheduler_templates/__init__.py
kelpie/scheduler_templates/cori.q
kelpie/scheduler_templates/quest.q
kelpie/vasp_settings/__init__.py
kelpie/vasp_settings/incar/__init__.py
kelpie/vasp_settings/incar/incar_tags_dict.json
kelpie/vasp_settings/incar/relaxation.json
kelpie/vasp_settings/incar/static.json
kelpie/vasp_settings/potcar/__init__.py
kelpie/vasp_settings/potcar/vasp_reco_potcars.json
tests/__init__.py
tests/cori_test_batch_script.q
tests/custom_scheduler.json
tests/custom_template.q
tests/test_io.py
tests/test_structure.py
tests/test_vasp_input_generator.py
tests/test_vasp_output_parser.py
tests/test_vasp_run_manager.py
tests/sample_vasp_input/Li_sv__Mn_pv__Mn__O.POTCAR
tests/sample_vasp_input/POSCAR.all_OK
tests/sample_vasp_input/POSCAR.consistent_number_of_atoms_error
tests/sample_vasp_input/POSCAR.coordinate_system_error
tests/sample_vasp_input/POSCAR.lattice_vectors_error
tests/sample_vasp_input/POSCAR.list_of_atomic_coordinates_error
tests/sample_vasp_input/POSCAR.list_of_number_of_atoms_error
tests/sample_vasp_input/POSCAR.list_of_species_error
tests/sample_vasp_input/POSCAR.scaling_factor_error
tests/sample_vasp_input/POSCAR.selective_dynamics_error
tests/sample_vasp_input/POSCAR.structure_OK
tests/sample_vasp_input/POTCAR.LiMnO
tests/sample_vasp_output/vasprun.xml
tests/sample_vasp_output/vasprun.xml.gz