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 allStructureDataNodes in a database. Compared to theinitcommand, where the-f/--forceoption will first remove all OPTIMADE fields before recalculating all of them, thecalccommand will be more picky, only updating the chosen OPTIMADE fields.- New CLI options
Add-y/--force-yesand update-q/--silentfor thecalcandinitCLI commands (#153).
-y/--force-yeswill force a "Yes" when asked to continue in thecalcCLI command.
-q/--silentwill silence any non-critical output to the console. - Progress bar and better output in CLI
Utilizetqdmfor a progress bar and wrappedclick.echocommands fromaiida-coreto improve thecalcandinitCLI command outputs (#153).
Thetqdmprogress bar is wrapped around the list of Nodes when an extra is removed or (re)calculated.
The improvedclick.echo-wrapper commands fromaiida-coreintroduce a more colorful output with "Info:", "Success:", "Warning:" or similar prefixes.
Changes:
- Update to support
aiida-corev1.4.2 (#140, #142). - Update to support
optimadev0.12.3 (#147). - Use updated
uvicornv0.12.2 (#141, #143).
Fixes:
- Ordering in
chemical_formula_anonymousis 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@v2in the publish workflow (#145). - Use the latest
pre-commitv2.8 (#146). - Run CI workflow for all PRs and otherwise only for pushes to
masterandCasperWA/push-protectedrelevant branches (#151). - New CI job
build-packageutilizesCasperWA/check-sdist-actionGitHub Action to ensure the source distribution for theaiida_optimadePython package can be built and installed (#152). - Move imports in invoke tasks script into their relevant functions and branches therein (#154).