LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
bin/kelpie
kelpie/__init__.py
kelpie/arg_parser.py
kelpie/breeder.py
kelpie/calculation_workflows.py
kelpie/dos.py
kelpie/files_and_folders.py
kelpie/grazer.py
kelpie/io.py
kelpie/structure.py
kelpie/vasp_calculation_data.py
kelpie/vasp_input_generator.py
kelpie/vasp_output_parser.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/data/valence_electrons.json
kelpie/scheduler_settings/__init__.py
kelpie/scheduler_settings/cori_haswell.json
kelpie/scheduler_settings/cori_knl.json
kelpie/scheduler_settings/cori_shared.json
kelpie/scheduler_settings/quest.json
kelpie/scheduler_templates/__init__.py
kelpie/scheduler_templates/cori.q
kelpie/scheduler_templates/cori_shared.q
kelpie/scheduler_templates/quest.q
kelpie/utils/__init__.py
kelpie/utils/serialization.py
kelpie/vasp_settings/__init__.py
kelpie/vasp_settings/incar/__init__.py
kelpie/vasp_settings/incar/acc_std_relax.json
kelpie/vasp_settings/incar/hubbards.json
kelpie/vasp_settings/incar/incar_tags_dict.json
kelpie/vasp_settings/incar/relaxation.json
kelpie/vasp_settings/incar/sc_forces.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_dos.py
tests/test_io.py
tests/test_structure.py
tests/test_vasp_calculation_data.py
tests/test_vasp_input_generator.py
tests/test_vasp_output_parser.py
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/initial_structure.vasp
tests/sample_vasp_input/mpi_call.txt
tests/sample_vasp_output/relaxation_data.json
tests/sample_vasp_output/relaxation_vasprun.xml.gz
tests/sample_vasp_output/static_OUTCAR.gz
tests/sample_vasp_output/static_data.json
tests/sample_vasp_output/static_vasprun.xml.gz