Conversation
Added example with in-place potential!() and derivative!() functions and a note discussing potential!() in a little more detail
Included a more detailed explanation of how the derivative matrix wrapper scales with different numbers of atoms and degrees of freedom
made the number of atoms in the friction example a little smaller so it doesn't completely overwhelm the repl when someone prints the friction matrix
updated terminology and made the the equations neater by using a proper latex package for braket notation
updated terminology and links to the new versions
made minor tweaks to how the examples work to avoid namespace errors due to the Distributions.jl package
Added an executable script for composite model friction that uses a free potential and a random friction on the adsorbates
Co-authored-by: Ash Baldwin <ash.baldwin@warwick.ac.uk>
added more detailed description and basic usage of NQCCalculators
added more examples
mlarkin863
reviewed
Jun 30, 2025
Contributor
There was a problem hiding this comment.
arrow with get_friction_matrix cuts off the "x", maybe too many characters for it to deal with?
mlarkin863
approved these changes
Jun 30, 2025
Contributor
mlarkin863
left a comment
mlarkin863
left a comment
There was a problem hiding this comment.
Docs changes all look great!
Alexsp32
added a commit
that referenced
this pull request
Nov 7, 2025
* Updated the introduction to mention a couple more dynamics methods * Update getting_started.md Added example with in-place potential!() and derivative!() functions and a note discussing potential!() in a little more detail * Update overview.md Included a more detailed explanation of how the derivative matrix wrapper scales with different numbers of atoms and degrees of freedom * Update combining_models.md made the number of atoms in the friction example a little smaller so it doesn't completely overwhelm the repl when someone prints the friction matrix * Update frictionmodels.md updated terminology and made the the equations neater by using a proper latex package for braket notation * Update overview.md updated terminology and links to the new versions * Update overview.md made minor tweaks to how the examples work to avoid namespace errors due to the Distributions.jl package * Update mdef.md Added an executable script for composite model friction that uses a free potential and a random friction on the adsorbates * Create overview.md for NQCCalculators docs * Added ErpenbeckThoss to the analytic models library (#404) Co-authored-by: Ash Baldwin <ash.baldwin@warwick.ac.uk> * Update overview.md added more detailed description and basic usage of NQCCalculators * change to NQCDistributions docs * Finished docs changes to NQCDistributions * Update overview.md added more examples * Update frictionmodels.md, fixing typo * Update overview.md - fixing typo * Update overview.md - couple of fixes * 👷 Update docs building workflow * 👷 Add missing import into docs generation, warnonly on example failure * 📜 Update docs for NQCModels changes --------- Co-authored-by: Matt Larkin <61248744+mlarkin863@users.noreply.github.com> Co-authored-by: Alexander Spears <39826690+Alexsp32@users.noreply.github.com>
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
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.
updated some terminology in the docs and wrote some new code examples that work with the new code implementation