Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

PwRelaxWorkChain: Move RelaxType input to get_builder_from_protocol #634

Merged
merged 7 commits into from
Jan 13, 2021
Merged

PwRelaxWorkChain: Move RelaxType input to get_builder_from_protocol #634

merged 7 commits into from
Jan 13, 2021

Commits on Jan 13, 2021

  1. Let RelaxType.NONE run 'scf' calculation

    @mbercx @sphuber
    mbercx authored and sphuber committed Jan 13, 2021
    Configuration menu
    Copy the full SHA
    349e0e1 View commit details
    Browse the repository at this point in the history

  2. Apply reviewer suggestions 

    * Set the relax_type and meta_convergence in the setup step and add it to the ctx.
* Simplify the logic of the results step
    @mbercx @sphuber
    mbercx authored and sphuber committed Jan 13, 2021
    Configuration menu
    Copy the full SHA
    3999ce3 View commit details
    Browse the repository at this point in the history

  3. Move Relaxtype to get_builder_from_protocol 

    Instead of having the Relaxtype as an input of the PwRelaxWorkChain, it
would be better to properly separate church and state by making it an
input of the `get_builder_from_protocol` method. This will properly
populate the builder of the `PwRelaxWorkChain` depending on the chosen
`Relaxtype`.
    @mbercx @sphuber
    mbercx authored and sphuber committed Jan 13, 2021
    Configuration menu
    Copy the full SHA
    6d27ef4 View commit details
    Browse the repository at this point in the history

  4. Fix tests for RelaxType

    @mbercx @sphuber
    mbercx authored and sphuber committed Jan 13, 2021
    Configuration menu
    Copy the full SHA
    71a9dcc View commit details
    Browse the repository at this point in the history

  5. Apply reviewer suggestions

    @mbercx @sphuber
    mbercx authored and sphuber committed Jan 13, 2021
    Configuration menu
    Copy the full SHA
    7742dea View commit details
    Browse the repository at this point in the history

  6. Validate base input and fix meta_convergence bug

    @mbercx @sphuber
    mbercx authored and sphuber committed Jan 13, 2021
    Configuration menu
    Copy the full SHA
    ebd5613 View commit details
    Browse the repository at this point in the history

  7. Update CLI commands to include calculation key

    @sphuber
    sphuber committed Jan 13, 2021
    Configuration menu
    Copy the full SHA
    46a2cf6 View commit details
    Browse the repository at this point in the history