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abcd's Issues

Relation to `ase.db`

How do you see abcd as being positioned relative to ase.db, which can also use PostgreSQL internally? See https://wiki.fysik.dtu.dk/ase/ase/db/db.html. This already has quite advanced command line query support, so replicating this may not be that worthwhile if it could be imported instead. The planned peer-to-peer push/pull functionality would be new.

Atoms.cell not read/written

From looking at the code it seems that the lattice (i.e. atoms.cell) doesn't seem to be read/written to/from the DB, only the info and arrays so far. This also applies to other 'special' attributes such as atoms.pbc (periodic boundary conditions).

Ideas

Here are some immediate ideas from reading the documentation. In no particular order, and this is certainly not a priority list, just to get it down for later use

  • auto-creation of some key=value pairs when configurations are imported from a file: user@machine:/path/file, import-date, file-modification-date, key=value from command line, key-value from an ENV variable (and print this last one when it's being done)

  • for queries, the key=value pair stored in the ENV variable should be "and"-ed to queries. In command mode, could we have local variables that operate in the same way? (this is rather natural because this is also how we plan to implement authentication and access control)

  • does == also work for equality? single = is fine, but == should be an alias to that

  • can the Python interface return an array of ASE atoms objects? it would be the analogue of the "export" command but we may want to use that for real file writing.

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