Emanuele Bosoni
Emanuele Bosoni
Introduces a code agnostic relaxation workchain. This implementation should be the central piece where to introduce overrides.
This PR introduce a code agnostic workchain that performs relaxation and subsequently the calculation of bands. It also has the possibility to use seekpath to generates the high symmetries kpoints...
In the current implementation of the EoS workchain, if any of the calculated volumes fails, the workchain finishes with error "ERROR_SUB_PROCESS_FAILED" and no output is returned in the workchain. This...
We started to introduce "extractors" functions that can extract from a run of a common workflow some quantities that are not explicit outputs of the common workflow. For instance it...
We are carrying on a verification study using the common workflows interface. This verification imposes a choice of smearing and k-points. Therefore it is convenient to have it in a...
To determine the occupation of electronic states during the SCF cycle, DFT codes often use a smearing. Currently in our implementation each code select the preferred smearing in the spirit...
This issue is to discus how to enable users to have control on DFT specific inputs through the common interface. With DFT specific inputs we mean the choice of the...
The number of codes involved in the project is growing (14 so far) and, with that, the number of dependencies of our package. In fact, each code has an associated...
Issue to discuss details of the implementation of a common workflows to compute electronic bands. As a first question: what do we pass to the workflow in input? The structure...
The various `get_relax_types`, `get_electronic_types` and so on are now missing. Just introspection of protocols have been preserved.