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libAtoms / abcd

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Selecting the properties for downloading #53

Closed fekad closed 4 years ago

fekad commented 4 years ago

If you want to specify which properties you need in the downloaded file you may want to specify it like:

abcd download -q formula~W128 -p force data.xyz

The positions, numbers and cell properties could be mandatory.

fekad commented 4 years ago

In the case of a few properties, this feature is almost equivalent to the show command (related issue: #49), of course without having an xyz file. For more complex queries, you can use aggregation through the python interface, so this feature seems useless.