rosenbrockc/aflow

Python API wrapping the AFLUX API language for AFLOW library.

aflow's Issues

Install aflow via conda-forge

Hi,

I recently build the conda-forge package for aflow, you can now install it using:

conda install -c conda-forge aflow

Best,

Jan

Deserialization Failure

Add to https://github.com/rosenbrockc/aflow/blob/master/aflow/entries.py#L11

    if value is None:
        return

so that keywords with None values don't cause exceptions.

[Question] How to I do query for single element structures?

Dear @rosenbrockc and @wsmorgan,

I want to search for structures that only contains Cu. I tried to use the code below. But, it returns me compound, i.e. Cu4Mg1Y1.

results = search(batch_size = 100
                ).filter(K.species == 'Cu')

I really appreciate for your help!

Failed Query

result = search(batch_size=50
               ).select(K.species=="Al,Co,W"
               ).select(K.stoichiometry % "0.75")

is evidently not a valid query because there is not JSON response:

ValueError: No JSON object could be decoded

But, instead of failing gracefully, it chokes.

Downloadable Non-string filetypes

Compressed file formats and image files were throwing decoding errors.
A fix has been implemented by Wiley Morgan and the files are downloading properly and as expected. Wiley has the new code, and will shortly submit a push request.

Error in querying data from aflowlib

After installing the aflow package and trying to use the standard query example given in the documentation, I am encountering following error. Is there a bug in the code?

In [2]: from aflow import *
   ...: 
   ...: result = search(batch_size=20
   ...:         ).select(K.agl_thermal_conductivity_300K
   ...:         ).filter(K.Egap > 6).orderby(K.agl_thermal_conductivity_300K, True)
   ...: 
   ...: # Now, you can just iterate over the results.
   ...: for entry in result:
   ...:     print(entry.Egap)
   ...: 
ERROR: http://aflowlib.duke.edu/search/API/?agl_thermal_conductivity_300K,Egap(6*),paging(-1,20)

DB Fail!null
---------------------------------------------------------------------------
TypeError                                 Traceback (most recent call last)
Cell In[2], line 8
      3 result = search(batch_size=20
      4         ).select(K.agl_thermal_conductivity_300K
      5         ).filter(K.Egap > 6).orderby(K.agl_thermal_conductivity_300K, True)
      7 # Now, you can just iterate over the results.
----> 8 for entry in result:
      9     print(entry.Egap)

File ~/anaconda3/envs/ml/lib/python3.9/site-packages/aflow/control.py:236, in Query.__next__(self)
    233 if self.reverse:
    234     n *= -1
--> 236 if n not in self.responses and self._iter < self.max_N:
    237     self._n = abs(n)
    238     self._request(self.n, self.k)

TypeError: '<' not supported between instances of 'int' and 'NoneType'