Lukas Turcani

Metal complex should be able to set alignment

1

@andrewtarzia

Auto create database indices based on entries passed to put().

1

At the moment the user is responsible for creating database indices. Instead the Database classes should check which keys are in the entry and create an index if there is...

#224 was not spotted by a test case -> this should probably be fixed!

Also make sure construction makes use of this new interface. @andrewtarzia

Notably in the case of something small like methane, where the functaional groups overlap so the default placer ids are actually the same atom. The user in this case must...

Create a new form of EA run where it does a grid search between different calculators to find the best setup.

See TODO in`similar_building_block.py`

by making converstions to entries