I am new to using atomate and would like to to explore its analysis capability for “test_hubbard_hund_linresp.py” provided in “vasp/workflows/tests”, it loads a
json file “sample_tasks_multisite_spinpolarized.json” that fakes the results of
running the corresponding workflow, thus only tests the analysis step.
When I import “test_hubbard_hund_linresp.py” into python within the atomate
environment, it appraently never enters the class specicied in the file. Therefore,
I am missing something. Any advise on how to run a single analysis test would
be great. I tried “python setup.py test” but apparently the openbabel python
bindings could not be found. tox would be another option according to the
atomate documentation but when running tox it cannot find a cfg file.
In any case, if anyone could provide insights into tthe correct calling sequence to
test a single workflow result starting from json and one of the test cases provided
by the atomate team, that would be great. Thanks on advance – Boris