add num_error visualisation on demand #118
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
|
Looks good. Only suggestion: I think if we remove the |
| @@ -81,8 +81,27 @@ def nanoDFT_iteration(i, vals, opts, mol): | |||
| log["matrices"] = jax.lax.dynamic_update_slice(log["matrices"], H. reshape(1, 1, N, N), (i, 2, 0, 0)) | |||
| log["energy"] = log["energy"].at[i].set(energy(density_matrix, H_core, diff_JK, E_xc, E_nuc)) # (iterations, 6) | |||
|
|
|||
| if opts.vis_num_error is True: | |||
There was a problem hiding this comment.
Neat. I debated with myself whether it'd be nice to have it in separate function. I prefer current form: I like that current form allow quick change of callback which is neat.
| @@ -562,6 +583,10 @@ def nanoDFT_options( | |||
| ao_threshold (float): Zero out grid_AO that are below the threshold in absolute value. | |||
| dense_ERI (bool): Whether to use dense ERI (s1) or sparse symmtric ERI. | |||
| """ | |||
| if molecule_name is None: | |||
| @@ -603,6 +628,12 @@ def main(): | |||
| nanoDFT_forces = grad(mol, grid_coords, grid_weights, mo_coeff, mo_energy) | |||
| pyscf_E, pyscf_hlgap, pyscf_forces = pyscf_reference(mol_str, opts) | |||
| print_difference(nanoDFT_E, nanoDFT_forces, nanoDFT_logged_E, nanoDFT_hlgap, pyscf_E, pyscf_forces, pyscf_hlgap) | |||
|
|
|||
|
|
||
| for x, label in zip(xticks, xticklabels): | ||
| ax.text(1e10, x+0.25, label, horizontalalignment='left', size='small', color='black', weight='normal') |
There was a problem hiding this comment.
I think if we remove the 0.25 here the text would go on top of the line which may look at little nicer.
There was a problem hiding this comment.
That's true but in case the tensor values go beyond 10e10 the text would cover the dots. We might anticipate that it will never happen but as it is now it is more generic being ready for much higher values.
| writer.append_data(imageio.v2.imread(f'{images_subdir}num_error{i}.jpg')) | ||
| writer.close() | ||
| print("Numerical error visualisation saved in", gif_path) |
AlexanderMath
approved these changes
Oct 9, 2023
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
The change introduces functionality of numerical error visualisation for selected tensors (all possible at the moment).
In order to visualise numerical error for a given
nanoDFT.pyrun one should use new parameter--vis_num_error true.The script uses host callback to be able to save the tensors from the device to a number of files so that option shall not be used when profiling performance.
The script assumes that the parameter provided as a
--mol_strfrom the command line will be treated as molecule name and based on that the name of required helper directories and files will be created.However, one may also use a newly introduced parameter
--molecule_namewhich would overwrite the--mol_strprovided by the CLI.The script executed with
--vis_num_error trueshall provide similar result to below ones:The change is addressing the first part of: #43