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

Actinides #31

Merged
merged 24 commits into from
Oct 20, 2023
Merged

Actinides #31

merged 24 commits into from
Oct 20, 2023

Commits on Sep 5, 2023

  1. added place holders for more reference systems in _load_cn() function

    @FreeSoulIG
    FreeSoulIG committed Sep 5, 2023
    Configuration menu
    Copy the full SHA
    2679045 View commit details
    Browse the repository at this point in the history

  2. added CN values for all references of all actinides and Fr, Ra in _lo… 

    …ad_cn function
    @FreeSoulIG
    FreeSoulIG committed Sep 5, 2023
    Configuration menu
    Copy the full SHA
    2e5668f View commit details
    Browse the repository at this point in the history

Commits on Sep 6, 2023

  1. debuged the _load_vdw_rad_d3 function (+1 for n_element calculation w… 

    …as forgotten)
    @FreeSoulIG
    FreeSoulIG committed Sep 6, 2023
    Configuration menu
    Copy the full SHA
    3c36563 View commit details
    Browse the repository at this point in the history

Commits on Oct 16, 2023

  1. modified the _vdw_rad_d3 array by adding all values related to actini… 

    …des + Fr, Ra. The strategy employed to calculate the new values is to use the scaled by 0.7 sum of respective covalent radii for every element pair
    @FreeSoulIG
    FreeSoulIG committed Oct 16, 2023
    Configuration menu
    Copy the full SHA
    9d471c9 View commit details
    Browse the repository at this point in the history

  2. Deleted the old reference_c6.npy and added the new version of it. The… 

    … new version contains all dynamic polarizabilities for all reference structures of all actinides elements + Fr, Ra.
    @FreeSoulIG
    FreeSoulIG committed Oct 16, 2023
    Configuration menu
    Copy the full SHA
    bcbfacc View commit details
    Browse the repository at this point in the history

  3. adjusted the shapes of "weights" in samples.py for all molecules to m… 

    …atch the dimensions of new CN and C6 precomputed tensors.
    @FreeSoulIG
    FreeSoulIG committed Oct 16, 2023
    Configuration menu
    Copy the full SHA
    e03118b View commit details
    Browse the repository at this point in the history

  4. updated the n_element and n_reference values in test_model.py to matc… 

    …h the new dimensions (104, 7 respectively).
    @FreeSoulIG
    FreeSoulIG committed Oct 16, 2023
    Configuration menu
    Copy the full SHA
    eeed694 View commit details
    Browse the repository at this point in the history

  5. debugged the two prints statements for tests (in disp.py and model.py… 

    …), the dtype was mssing in both cases.
    @FreeSoulIG
    FreeSoulIG committed Oct 16, 2023
    Configuration menu
    Copy the full SHA
    8fdec6a View commit details
    Browse the repository at this point in the history

  6. debugged the numerical inaccuracies in model.py print statement in test.

    @FreeSoulIG
    FreeSoulIG committed Oct 16, 2023
    Configuration menu
    Copy the full SHA
    4b8e729 View commit details
    Browse the repository at this point in the history

  7. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Oct 16, 2023
    Configuration menu
    Copy the full SHA
    830c1af View commit details
    Browse the repository at this point in the history

Commits on Oct 17, 2023

  1. added new test molecule AmF3, its geometry and numbers to molecules.p… 

    …y and CN,weights,C6,disp2,disp3 values in samples.py
    @FreeSoulIG
    FreeSoulIG committed Oct 17, 2023
    Configuration menu
    Copy the full SHA
    baa2a63 View commit details
    Browse the repository at this point in the history

  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Oct 17, 2023
    Configuration menu
    Copy the full SHA
    e09c9e5 View commit details
    Browse the repository at this point in the history

Commits on Oct 18, 2023

  1. changed values of disp2 a disp3 for Amf3 reference structure

    @FreeSoulIG
    FreeSoulIG committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    3aa9abe View commit details
    Browse the repository at this point in the history

  2. Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd3 i… 

    …nto actinides
    @FreeSoulIG
    FreeSoulIG committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    7eb473c View commit details
    Browse the repository at this point in the history

  3. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    84d0ec2 View commit details
    Browse the repository at this point in the history

  4. adjusted all dispersion tests to include new reference molecule AmF3

    @FreeSoulIG
    FreeSoulIG committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    279d532 View commit details
    Browse the repository at this point in the history

  5. Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd3 i… 

    …nto actinides
    @FreeSoulIG
    FreeSoulIG committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    f808c40 View commit details
    Browse the repository at this point in the history

  6. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    1e6cec1 View commit details
    Browse the repository at this point in the history

  7. debugged disp3 for reference calculation of AmF3

    @FreeSoulIG
    FreeSoulIG committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    d93d2be View commit details
    Browse the repository at this point in the history

  8. Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd3 i… 

    …nto actinides
    @FreeSoulIG
    FreeSoulIG committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    45ea92d View commit details
    Browse the repository at this point in the history

  9. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    46eca17 View commit details
    Browse the repository at this point in the history

  10. debugged the test_full_single for AmF3

    @FreeSoulIG
    FreeSoulIG committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    9046f70 View commit details
    Browse the repository at this point in the history

  11. Merge branch 'actinides' of https://github.com/FreeSoulIG/tad-dftd3 i… 

    …nto actinides
    @FreeSoulIG
    FreeSoulIG committed Oct 18, 2023
    Configuration menu
    Copy the full SHA
    6ce68ef View commit details
    Browse the repository at this point in the history

Commits on Oct 20, 2023

  1. slightly modififed the dispersion test for AmF3.

    @FreeSoulIG
    FreeSoulIG committed Oct 20, 2023
    Configuration menu
    Copy the full SHA
    086cd47 View commit details
    Browse the repository at this point in the history