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materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
https://pymatgen.org
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get_entries_in_chemsys does not seem to work any more #319

Closed hyllios closed 8 years ago

hyllios commented 8 years ago

System

I have been using pymatgen to calculate the distance to the convex hull for several months now. A couple of weeks ago, the script stop working, complaining that it did not find come terminal compounds. The same happened in several machines at the same time. Digging a bit I found that get_entries_in_chemsys is only returning a couple of entries from the database, and not all available structures.

Example code

from pymatgen.matproj.rest import MPRester a = MPRester('AxxMD49p6cCDmcy9') e = a.get_entries_in_chemsys(['Ca','Cs','O']) for i in e: print i.composition

Output

Cs2 Cs1 Cs8 Cs4 Cs8 Cs8 Cs2 O8 O2 O2 O24 O2 O8 Cs1 Ca3 Cs2 O1 Cs1 O2 Cs4 O2 Cs21 O3 Cs2 O2 Cs2 O4 Cs6 O2 Cs44 O12 Cs8 O4 Cs1 Ca1 O3 Cs8 Ca4 O8

(No Ca, for example).

shyuep commented 8 years ago

Your pymatgen version is rather out-dated. There have been some recent changes on the Materials Project side of things to clean up some urls. Pls upgrade your pymatgen to the latest version and it should work. I just tested it.

hyllios commented 8 years ago

Hi,

It works. Thanks a lot!

cheers, Miguel

On 04/02/2016 03:15 PM, Shyue Ping Ong wrote:

Your pymatgen version is rather out-dated. There have been some recent changes on the Materials Project side of things to clean up some urls. Pls upgrade your pymatgen to the latest version and it should work. I just tested it.

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