v0.16.0
Major changes:
- Update
species.mass
field to new value for OPTIMADE API v1.0.1-develop (#213).
The value is now a list of floats that should match up with the elemental mass in a.m.u. from thespecies.chemical_symbols
list. In order to be compliant,species.mass
is now either a list with one or two (in the case of a vacancy) value(s) orNone
. - Update to
optimade
v0.13.0 (#213).
Minor and development changes:
- Use
while
instead ofif
for removing end-of-line URL slashes (/
) (#213). - Properly report exceptions and errors for CLI commands
calc
andinit
(#213). - Update README with instructions for testing the MongoDB backend (#213).
- Use complete path imports from
aiida
(AiiDA-Core) instead of wildcard importing fromaiida.orm
(#213). - Properly test and cover code for initializing structures with partial occupancy (#213).
- Update various dependencies (#214).