Enable processing of AMML parameters as iterables
Currently, certain operations, such as queries and filters can only be applied to the iterables Table
and Series
. However, there is a bunch of further iterable parameters, such as Species
, Reaction
, Structure
, Calculator
, Algorithm
, Property
and Trajectory
. The goal is to enable the same common syntaxes for these latter parameters.
The current grammar allows this use but the constraints and the interpreter have to be adapted.
Example:
water = Species H2O (
(free_energy: -14.739080832009071, -14.994145508249682) [eV],
(temperature: 500., 600.) [K]
)
free_at_500_K = water select free_energy where temperature == 500. [K]
water_props_query = water where free_energy < -14.994145508249682 [eV]
Edited by Ivan Kondov