Conversion and export

Convert input conventions and older databases, or export recorded results.

read_con

Read an EON .con file, optionally repairing malformed worker headers.

repair_con_file

Write an ASE-readable copy of a SODA worker .con file.

flip_nebscape_soda_xyz_tags

Convert fixed/mobile tags between native NEBScape and SODA.

convert_native_nebscape_xyz_to_soda

Convert native NEBScape XYZ fixed/mobile tags to the SODA convention.

convert_soda_xyz_to_native_nebscape

Convert SODA XYZ fixed/mobile tags to the native NEBScape convention.

convert_native_nebscape_calculator_to_soda_config

Convert a supported native NEBScape calculator spec to SODA config fields.

convert_native_nebscape_run_setup_to_soda

Convert a supported native NEBScape run setup skeleton to SODA files.

convert_ezga_soda_xyz_fixed_flags

Convert native EZGA fixed columns and SODA fixed-atom tags.

convert_native_ezga_xyz_to_soda

Convert native EZGA XYZ fixed columns to the SODA tag convention.

convert_soda_xyz_to_native_ezga

Convert SODA XYZ fixed tags to native EZGA fixed columns.

convert_native_ezga_run_setup_to_soda

Convert a supported native EZGA run setup skeleton to SODA files.

convert_native_ezga_multi_agent_run_setup_to_soda

Convert multiple native EZGA agent setups into one SODA run folder.

convert_hdf5_to_current

Convert a supported older HDF5 database to the current SODA schema.

export_nebscape_native_format

Export recorded NEBScape results to a native-style analysis folder.