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hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.
https://hackingmaterials.github.io/atomate
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Update requirements.txt #756

Closed rkingsbury closed 2 years ago

rkingsbury commented 2 years ago

FireWorks > 2 is required for compatibility with the latest pymongo (>4).

Currently, pip install atomate will result in a non-functional installation that yields the following error due to FireWorks 1.9.7 being incompatible with pymongo > 4

Traceback (most recent call last):
  File "/global/home/users/rkingsbury/.conda/envs/qcnew/lib/python3.9/site-packages/fireworks/scripts/lpad_run.py", line 115, in get_lp
    return LaunchPad.from_file(args.launchpad_file)
  File "/global/home/users/rkingsbury/.conda/envs/qcnew/lib/python3.9/site-packages/fireworks/utilities/fw_serializers.py", line 295, in from_file
    return cls.from_format(f.read(), f_format=f_format)
  File "/global/home/users/rkingsbury/.conda/envs/qcnew/lib/python3.9/site-packages/fireworks/utilities/fw_serializers.py", line 265, in from_format
    return cls.from_dict(reconstitute_dates(dct))
  File "/global/home/users/rkingsbury/.conda/envs/qcnew/lib/python3.9/site-packages/fireworks/core/launchpad.py", line 317, in from_dict
    return LaunchPad(d['host'], port, name, username, password,
  File "/global/home/users/rkingsbury/.conda/envs/qcnew/lib/python3.9/site-packages/fireworks/core/launchpad.py", line 220, in __init__
    self.connection = MongoClient(self.host, self.port, ssl=self.ssl,
  File "/global/home/users/rkingsbury/.conda/envs/qcnew/lib/python3.9/site-packages/pymongo/mongo_client.py", line 739, in __init__
    dict(common.validate(keyword_opts.cased_key(k), v) for k, v in keyword_opts.items())
  File "/global/home/users/rkingsbury/.conda/envs/qcnew/lib/python3.9/site-packages/pymongo/mongo_client.py", line 739, in <genexpr>
    dict(common.validate(keyword_opts.cased_key(k), v) for k, v in keyword_opts.items())
  File "/global/home/users/rkingsbury/.conda/envs/qcnew/lib/python3.9/site-packages/pymongo/common.py", line 754, in validate
    value = validator(option, value)
  File "/global/home/users/rkingsbury/.conda/envs/qcnew/lib/python3.9/site-packages/pymongo/common.py", line 159, in raise_config_error
    raise ConfigurationError("Unknown option %s" % (key,))
pymongo.errors.ConfigurationError: Unknown option ssl_ca_certs
Zhuoying commented 2 years ago

Thanks for the reminder. This PR has conflicts with the latest main branch, so I just have updated the fireworks version from my side.

rkingsbury commented 2 years ago

Thanks @Zhuoying. Sorry about the conflicts; I'm not sure where they came from since I only changed the 2 files after pulling the latest main, but I appreciate you addressing so quickly!