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Add setup hint for Atlas users: ssl: true + authsource: admin needed in my_launchpad.yaml #635

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janosh opened this issue Apr 14, 2021 · 1 comment
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improvement reported issues that considered further improvement to atomate

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@janosh
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janosh commented Apr 14, 2021

Would it be possible to add a note to the my_launchpad.yaml section of setup docs notifying users of MongoDB Atlas that passing the connection test

lpad -l config/my_launchpad.yaml reset

requires adding ssl: true and authsource: admin to my_launchpad.yaml

host: mongodb+srv://atomate-cluster.<DB_ID>.mongodb.net
port: 27017
name: atomate-cluster
username: janosh
password: foobar
ssl_ca_file: null
logdir: null
strm_lvl: INFO
user_indices: []
wf_user_indices: []
# new
ssl: true # required
authsource: admin # required

Without ssl: true, I'm getting

pymongo.errors.ServerSelectionTimeoutError: connection closed,connection closed,connection closed, Timeout: 30s, Topology Description: <TopologyDescription id: 607731cd0963ed07169e2ed6, topology_type: ReplicaSetNoPrimary, servers: [<ServerDescription ('atomate-cluster-shard-00-00.q8s9p.mongodb.net', 27017)

and without authsource: admin, the error is

pymongo.errors.OperationFailure: Authentication failed., full error: {'ok': 0, 'errmsg': 'Authentication failed.', 'code': 8000, 'codeName': 'AtlasError'}

Alternatively, perhaps worth considering changing the default ssl to True.

@janosh
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janosh commented Apr 23, 2021

Another small correction for the Pseudopotentials section of the setup docs:

Based on

pseudopotentials
├── POT_GGA_PAW_PBE
│   ├── POTCAR.Ac.gz
│   ├── POTCAR.Ac_s.gz
│   ├── POTCAR.Ag.gz
│   └── ...
├── POT_GGA_PAW_PW91
│   ├── POTCAR.Ac.gz
│   ├── POTCAR.Ac_s.gz
│   ├── POTCAR.Ag.gz
│   └── ...
└── POT_LDA_PAW
    ├── POTCAR.Ac.gz
    ├── POTCAR.Ac_s.gz
    ├── POTCAR.Ag.gz
    └── ...

this line in ~/.pgmrc.yml should be

- PMG_VASP_PSP_DIR: <<INSTALL_DIR>>/pps
+ PMG_VASP_PSP_DIR: <<INSTALL_DIR>>/pseudopotentials

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