Pymatgen error when using qlaunch

FireWorks
,
1

Hello,
when trying to submit a series of WF with fireworks (qlaunch rapidfire -m 16), I am getting a pymatgen error:

ValueError: Charge of 0 and spin multiplicity of 1 is not possible for this molecule!

First question, how can I know which FW is responsible for this? I would say there are 4 jobs which are labeled as RESERVED and I don’t recall doing so… thus I am afraid they could be gulty.

Second, when I try to rerun, defuse or archive them, I just get the same error as above.
How can I avoid this issue?
Thank you
Marco

2

Hello, I am now pretty sure taht 4 of my FW ended up being “RESERVED” due to a pymatgen issue and are not “accessible” at all, hence are blocking my fireworks.
Here’s what I have done:

 query = { 'state' : {"$nin" : [ 'ARCHIVED', 'DEFUSED', 'FIZZLED', 'COMPLETED' ] }}

In [34]: all_idx = lpad.get_fw_ids(query)

In [35]: failed_idx = []

In [36]: for idx in all_idx:
    ...:     try:
    ...:         lpad.get_fw_by_id(idx)
    ...:     except:
    ...:         failed_idx.append(idx)
    ...:         fw_dict = lpad.get_fw_dict_by_id(idx)
    ...:         print(idx, fw_dict['state'])   

21780 RESERVED
21728 RESERVED
21726 RESERVED
21724 RESERVED
21884 READY
...
21772 READY

In [38]: len(failed_idx)
Out[38]: 27

In [39]: len(all_idx)
Out[39]: 110

I haven’t try to delete these FW, since I am afraid of ending up here again Deleting fireworks

Thank you for your suggestions,
Marco