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

PwParser: Fix trajectory verification for fixed_coords #794

Merged
merged 6 commits into from
Apr 6, 2023
Merged

PwParser: Fix trajectory verification for fixed_coords #794

merged 6 commits into from
Apr 6, 2023

Commits on Apr 6, 2023

  1. PwParser: Fix trajectory verification for fixed_coords 

    For `relax` and `vc-relax` calculations, the `PwParser` does an extra
check on the `TrajectoryData` output to see if the structure has been
properly converged. However, when comparing the final forces with the
threshold, it does not consider that some site coordinates may have been
fixed with the `fixed_coords` setting.

Here we extract the `fixed_coords` setting from the `PwCalculation`
inputs, and pass it to the `verify_convergence_trajectory` function.
This has been adapted to ignore forces for fixed coordinates by setting
the corresponding forces to zero before comparing them with the force
threshold.
    @mbercx
    mbercx committed Apr 6, 2023
    Configuration menu
    Copy the full SHA
    f00d6f5 View commit details
    Browse the repository at this point in the history

  2. Apply reviewer suggestions

    @mbercx
    mbercx committed Apr 6, 2023
    Configuration menu
    Copy the full SHA
    09c85ae View commit details
    Browse the repository at this point in the history

  3. apply reviewer suggestions

    @mbercx
    mbercx committed Apr 6, 2023
    Configuration menu
    Copy the full SHA
    be532c5 View commit details
    Browse the repository at this point in the history

  4. add tests and fix bugs they exposed

    @mbercx
    mbercx committed Apr 6, 2023
    Configuration menu
    Copy the full SHA
    fb02cb9 View commit details
    Browse the repository at this point in the history

  5. Fix validate_inputs call

    @mbercx
    mbercx committed Apr 6, 2023
    Configuration menu
    Copy the full SHA
    2ea279d View commit details
    Browse the repository at this point in the history

  6. Fix parsing for different cases and add test

    @mbercx
    mbercx committed Apr 6, 2023
    Configuration menu
    Copy the full SHA
    d9ef731 View commit details
    Browse the repository at this point in the history