Aiida-raspa

Latest version: v2.0.0

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1.2.0

- Base RaspaBaseWorkChain on BaseRestartWorkChain from aiida-core. (56)

1.1.0

Drop Python2 support.

1.0.0

This is the official aiida-raspa 1.0.0 Release.

* The plugin is fully compatible with `AiiDA>=1.0.0`.
* Considerably re-designed plugin (7d72685d9b985ec69f1da8f6bb8af835a10fae91).
* Automated testing infrastructure.
* `RaspaBaseWorkChain` implementation (fb355cfc3464f38578ee9e92406bd2b11f34907a).
* Modifications to compute binding energy (46)
* Add read the docs (47)

1.0.0a1

0.3.0

* significantly improved output file parser
* better block pockets handling
* all examples now use click library
* updated readme
* added initial version of the RaspaConvergeWorkChain

0.2.2

This release is due to the bug found in parsing of the absolute and excess loading. Before the excess loading was parsed and stored as the absolute loading

... in addition it contains small enhancements of the example scripts

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