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

ASE calc stress #25

Closed
wants to merge 8 commits into from
Closed

ASE calc stress #25

wants to merge 8 commits into from

Commits on Sep 22, 2022

  1. First attempt at per-config energy/forces/stress/virials weights

    @bernstei
    bernstei committed Sep 22, 2022
    Configuration menu
    Copy the full SHA
    0b43d20 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'develop' into per_config_EFSV_weight

    @bernstei
    bernstei committed Sep 22, 2022
    Configuration menu
    Copy the full SHA
    35285a8 View commit details
    Browse the repository at this point in the history

Commits on Sep 23, 2022

  1. small fixes

    @ilyes319
    ilyes319 committed Sep 23, 2022
    Configuration menu
    Copy the full SHA
    6b5f50f View commit details
    Browse the repository at this point in the history

Commits on Sep 26, 2022

  1. Deal with missing data by filling it in and setting its per-config we… 

    …ight to 0
    @bernstei
    bernstei committed Sep 26, 2022
    Configuration menu
    Copy the full SHA
    bda6c53 View commit details
    Browse the repository at this point in the history

  2. Fix bug in get_dataset_from_xyz which failed to pass on stress_key an… 

    …d virial_key

run_train.py save final model to plain <name>.model in new path specified by new --model_dir arg

Add pytest that runs "scripts/run_train.py". For now only checks that it ran and created valid model file.

Move scripts/utils.py to mace/tools/scripts_utils.py so correct version is used in pytest of run_train.py
    @bernstei
    bernstei committed Sep 26, 2022
    3 Configuration menu
    Copy the full SHA
    e6d39da View commit details
    Browse the repository at this point in the history

  3. Test run_train.py with some missing data

    @bernstei
    bernstei committed Sep 26, 2022
    Configuration menu
    Copy the full SHA
    4b19bd3 View commit details
    Browse the repository at this point in the history

  4. Add a minimal test of run_train.py model prediction values. Also, cha… 

    …nge default MACECalculator data type to float64, to match fitting default
    @bernstei
    bernstei committed Sep 26, 2022
    Configuration menu
    Copy the full SHA
    cd3c083 View commit details
    Browse the repository at this point in the history

Commits on Oct 2, 2022

  1. Initial attempt to add stress to MACECalculator. 

    Changes (mainly fixing bugs in testing for compute_virials vs. compute_stress) are necessary, but not sufficient, since it's not working yet.

Test is only an outline.
    @bernstei
    bernstei committed Oct 2, 2022
    Configuration menu
    Copy the full SHA
    aeadfd5 View commit details
    Browse the repository at this point in the history