I have been gradually making progress in using the Materials Project API and have come up with a set of materials that I would like to explore further. I note that there was a post Request vasprun.xml back in 2019 that showed an example of how to download a vasprun.xml file. In my attempt below, it would appear that the syntax has changed and the keyword task_types has been replaced with calc_types. The Jupyter one line docs seem to refer to an enum called CalcType, but I am not sure where to load it from. I can see from typing calcs = mpr.get_download_info(material_ids=[“mp-27947”]) the available calculations, but it appears that for instance for downloading the “CalcType.GGA_NSCF_Uniform” I need to use the CalcType enum. I hope to use something like amset to calcualte transport (reduced mass) properties for the materials I have selected. Can you provide some tips on how to get this to work (and if possible a easy-to-understand documentation link)? For instance, where can I documentation that would tell me details about the CalcType enum (without having to parse source code)? Thanks for your help (and patience)!
My attempt is below:
ffrom pymatgen.ext.matproj import MPRester, TaskType
material_ids = ["mp-27947"]
task_types = [TaskType.GGA_UNIFORM]
file_patterns = ['vasprun*']
with MPRester() as mpr:
metal,urls = mpr.get_download_info(
material_ids, calc_types=task_types,
file_patterns = file_patterns
)