LICENSE
MANIFEST.in
README.md
requirements.txt
setup.py
d3tales_api/__init__.py
d3tales_api/database_info.py
d3tales_api.egg-info/PKG-INFO
d3tales_api.egg-info/SOURCES.txt
d3tales_api.egg-info/dependency_links.txt
d3tales_api.egg-info/requires.txt
d3tales_api.egg-info/top_level.txt
d3tales_api/Calculators/__init__.py
d3tales_api/Calculators/calculators.py
d3tales_api/Calculators/ocelot_transform.py
d3tales_api/Calculators/plotters.py
d3tales_api/Calculators/utils.py
d3tales_api/D3database/__init__.py
d3tales_api/D3database/back2front.py
d3tales_api/D3database/d3database.py
d3tales_api/D3database/dft_calculation_list.py
d3tales_api/D3database/restapi.py
d3tales_api/D3database/schema2class.py
d3tales_api/D3database/schema2model.py
d3tales_api/Processors/__init__.py
d3tales_api/Processors/expflow_parser.py
d3tales_api/Processors/info_from_smiles.py
d3tales_api/Processors/parser_dft.py
d3tales_api/Processors/parser_echem.py
d3tales_api/Processors/parser_ir.py
d3tales_api/Processors/parser_nlp.py
d3tales_api/Processors/parser_uvvis.py
d3tales_api/Processors/processing_firetasks.py
d3tales_api/Processors/utils.py
d3tales_api/Workflows/D3TaLES_FW.py
d3tales_api/Workflows/Gaussian.py
d3tales_api/Workflows/Gromacs.py
d3tales_api/Workflows/Initialize.py
d3tales_api/Workflows/ParamSet.py
d3tales_api/Workflows/__init__.py
d3tales_api/Workflows/utils.py
d3tales_api/Workflows/wf_writer.py
d3tales_api/Workflows/wtuning.py
tests/test_back2front_cv.py
tests/test_back2front_gaus.py
tests/test_back2front_nlp.py
tests/test_back_insert_cv.py
tests/test_back_insert_gaus.py
tests/test_back_insert_nlp.py
tests/test_expflow_processing.py
tests/test_front_insert.py
tests/test_insert_parameters.py