v0.11.0
Major updates:
aiida-optimade calc
New CLI commandcalc
(#151).
This command will allow one to specify particular OPTIMADE fields that one wants to have recalculated for allStructureData
Nodes in a database. Compared to theinit
command, where the-f/--force
option will first remove all OPTIMADE fields before recalculating all of them, thecalc
command will be more picky, only updating the chosen OPTIMADE fields.- New CLI options
Add-y/--force-yes
and update-q/--silent
for thecalc
andinit
CLI commands (#153).
-y/--force-yes
will force a "Yes" when asked to continue in thecalc
CLI command.
-q/--silent
will silence any non-critical output to the console. - Progress bar and better output in CLI
Utilizetqdm
for a progress bar and wrappedclick.echo
commands fromaiida-core
to improve thecalc
andinit
CLI command outputs (#153).
Thetqdm
progress bar is wrapped around the list of Nodes when an extra is removed or (re)calculated.
The improvedclick.echo
-wrapper commands fromaiida-core
introduce a more colorful output with "Info:", "Success:", "Warning:" or similar prefixes.
Changes:
- Update to support
aiida-core
v1.4.2 (#140, #142). - Update to support
optimade
v0.12.3 (#147). - Use updated
uvicorn
v0.12.2 (#141, #143).
Fixes:
- Ordering in
chemical_formula_anonymous
is now correct according to the specification (#147).
The amount of each element must be descending, example:A48 B32 C10 D10 E F
.
Developer updates:
- Use the updated
CasperWA/push-protected@v2
in the publish workflow (#145). - Use the latest
pre-commit
v2.8 (#146). - Run CI workflow for all PRs and otherwise only for pushes to
master
andCasperWA/push-protected
relevant branches (#151). - New CI job
build-package
utilizesCasperWA/check-sdist-action
GitHub Action to ensure the source distribution for theaiida_optimade
Python package can be built and installed (#152). - Move imports in invoke tasks script into their relevant functions and branches therein (#154).