aiida-cp2k v1.2.0

• Add (optional) support for the AiiDA Gaussian Datatypes (#104, #111).

Release v1.1.1

• Fix docs build (#102, #103)
• Advanced parser: parse electronic energy (#108)

Release v1.1.0

• Drop Python2 support. (#95)
• Change docker base image to aiida-core. (#96)
• Use BaseRestartWorkChain from aiida-core. (#97)
• Enable dynamic outputs. (#99)

v1.0.0

Stable aiida-1.0 compatible relelase.

v1.0.0b4

New in 1.0.0b4 release:

• Advanced CP2K parser (#48)
• Multistage work chain (#48)
• Entry points to all new workchains (#50, #48)

Fixed in 1.0.0b4:

• Fix an issue with writing coordinates (#52)

v1.0.0b2

aiida-v1.0.0b4 compatible

v1.0.0b1

aiida-v1.0.0b1 compatible

v0.10

Release notes:

1. Add bands parser
2. Create basic infrastructure for the workflows

v0.9

Improve parsing of output structure

v0.8.1

v0.8.1