Updates to the Programmer Guide part of the Manual #2412
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
LammpsNumpyWrapper was a class that was defined inside of the lammps.numpy property when it was first accessed. This made it hard to document the methods of this class. This commit extracts this utility class into the lammps module and renames it to 'numpy_wrapper'.
This moves the lammps.get_neighlist() method to lammps.numpy.get_neighlist(). lammps.get_neighlist() now returns a NeighList object, while the NumPy variants returns a NumPyNeighList object. The main difference between the two is that while the ctypes variant returns neighlist elements as atom idx (int), numneighs (int), neighbors (POINTER(c_int)) the NumPy variant returns atom idx (int), neighbors (numpy.array)
sjplimp
approved these changes
Oct 8, 2020
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Outdated suggestions cannot be applied.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.
Summary
This revises the manual with respect to the recently added Programmer Guide for the upcoming stable release.
Author(s)
Richard Berger & Axel Kohlmeyer, Temple U
Steve Plimpton, SNL
Licensing
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
Backward Compatibility
No known issues.
Post Submission Checklist