Shyue Ping Ong
Shyue Ping Ong
Right now, the unit tests are not being run for a number of those requiring certain cmd line utilities. (see recent tests). 1. mcsqs 2. critic2 3. aconvasp 4. zeo...
I think we should try to get at least the core aspects of pymatgen typed. Here are some thoughts: 1. Numpy 1.20 has introduced the numpy.typing.ArrayLike type, which we can...
A database is a good idea. But I think we should try to use something widely supported. We can even support a few options. Any recommendations? The obvious ones are...
@richardtran415 to implement
I think the whole MP workflow can use a few tune-ups. For structure relaxations, instead of the current dumb "double-relaxation" that custodian does, I suggest the following recipe. 1. Start...
@zbwang to implement.
As mentioned in the email thread, the recent database updates has caused SEVERE issues with Co materials. E.g., Layered LiCoO2 is 200 meV/atom above hull. @computron and I have debugged...
@munrojm @janosh It is rather difficult to find examples on how to do most API queries. Getting to the API page requires multiple clicks on links and some of those...
`mpr.materials._search(nelements=2, fields=["material_id", "final_structure"])` simply returns the material_id and the final_structure is ignored. This is generally not a good behavior for people to learn that final_structure is not actually a supported...
Example: ```python from pymatgen.ext.matproj import MPRester with MPRester("") as mpr: data = mpr.summary.search(chemsys=["*-O"], fields=["material_id", "formula_pretty", "energy_per_atom", "band_gap", "k_vrh"]) # What is returned is a list. Let's just see what the...