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qcschema_input and qcschema_molecule updating #60
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ok, passing. do squash. and if I've completely messed up the versioned testing by editing the test cases, let me know. |
Any reason to allow postfix? I think it was always the intent that exact match was required. |
postfix is what's allowing |
The |
so long as neither input/output try to validate against |
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LGTM
Description
{'schema_name': 'qcschema_molecule', 'schema_version': 2}
within molecule schema. closes add schema fields to molecule #59 . qcelemental 0.2.7 will understand this asdtype=2
.qc_schema_[in|out]put
has been moving toqcschema_[in|out]put
, so this PR expresses the patterns in regex. Also removes the possibility to saysldkfjsl_qc_schema
, which I've never actually seen encoded. Postfix still allowed.Status