Join GitHub today
GitHub is home to over 40 million developers working together to host and review code, manage projects, and build software together.Sign up
add force modifications in dynamical_matrix.cpp #1783
add force modifications. Previous code does not call force modification, thus the dynamical matrix calculation does not work for other potentials defined via modify
Briefly describe the new feature(s), enhancement(s), or bugfix(es) included in this pull request.
If this addresses an open GitHub issue for this project, please mention the issue number here, and describe the relation. Use the phrases
Please state name and affiliation of the author or authors that should be credited with the changes in this pull request. If this pull request adds new files to the distribution, please also provide a suitable "long-lived" e-mail address (ideally something that can outlive your institution's e-mail, in case you change jobs) for the corresponding author, i.e. the person the LAMMPS developers can contact directly with questions and requests related to maintenance and support of this contributed code.
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).
Please state whether any changes in the pull request will break backward compatibility for inputs, and - if yes - explain what has been changed and why
Provide any relevant details about how the changes are implemented, how correctness was verified, how other features - if any - in LAMMPS are affected
Post Submission Checklist
Please check the fields below as they are completed after the pull request has been submitted. Delete lines that don't apply
Further Information, Files, and Links
Put any additional information here, attach relevant text or image files, and URLs to external sites (e.g. DOIs or webpages)
@charlessievers @ares201005 So for LATTE, there is no pair style. All the forces are coming from a post_force fix. However there are lots of other things that post_force fixes do. Maybe some of them are in conflict with what users want from this command? Maybe having an option on the command to include/exclude post_force fixes is more flexible?
@sjplimp conceptually, the main loop of this command should not be very different from the