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ICCMS-CALYPSO / CALYPSO-kit

CALYPSO kit
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feat(database): add database module and insert calypso results #6

Closed ixsluo closed 1 year ago

ixsluo commented 1 year ago

What does this PR do?

Feature #3

  1. use old input.dat parser to parse calypso input.dat
  2. fix the parser for not using numpy dtype in list elements
  3. insert parse-and-matched pso_ini and pso_opt from results dir directly into database

Feature #4

  1. add login module, auto-decode numpy ndarray
  2. add RawRecord userdict class as raw record template
  3. add structure query class and useful aggregate pipes
  4. add clean-up method to mark those not valid structure as deprecated
  5. add patch method to patch those lost structure properties

Feature #5

  1. calculate symmetry, strain, min distance, kabsch-info, dim-larsen
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