casm.questwrapper.quest_input_file_names¶
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casm.questwrapper.quest_input_file_names(dir, configname, clex)[source]¶ Collect casm.questwrapper input files from the CASM project hierarchy
Looks for:
- lcao.in:
- The base lcao.in file used for calculations. Found via:
- DirectoryStructure.settings_path_crawl
- POS:
- The CASM-generated POS file giving the initial structure to be calculated.
- SPECIES:
- The SPECIES file specifying Vasp settings for each species in the structure.
Parameters: - dir (casm.project.DirectoryStructure instance) – CASM project directory hierarchy
- configname (str) – The name of the configuration to be calculated
- clex (casm.project.ClexDescription instance) – The cluster expansion being worked on. Used for the ‘calctype’ settings.
Returns: filepaths (tuple(lcao.in, POS, SPECIES)) – A tuple containing the paths to the questwrapper input files
Raises: If any required file is not found.