Jacob Gissinger
Jacob Gissinger
**Summary** Add general support for mapping each numeric type to an alphanumeric 'label' for atom types, bond types, etc. End Goal: (a) Ability for users to define maps, and optionally...
**Summary** minor performance optimization of compute fragment/atom, as originally suggested in #2218. only tested on 200K atom polymer system built with bond/react. 10-20% quicker with 4-8 procs, negligible difference with...
**Summary** implement generalized algorithm for replicate command, to correctly replicate molecules that are looped across periodic boundaries **Related Issue(s)** none **Author(s)** JG **Licensing** By submitting this pull request, I agree,...
**Summary** when using the 'overlap' keyword of the create_atoms command, search for overlaps on an atom-by-atom basis when inserting molecules. previously, molecules were approximated as spheres, making use of the...
**Summary** 1) Automatically determine elements for the fix reaxff/species command from the reaxff pair_coeff command 2) Correctly report unique species when there are duplicate elements in the element-to-type mapping **Related...
**Summary** Add 'auto' keyword to 'thermo_modify colname'. This option replaces indexed computes and fixes in thermo output column titles with descriptions of what is being outputted, for more self-descriptive logfiles....
also [first|last|step] for readvarxyz
**Summary** add direct type label support for commands/fixes/computes that have 'type' arguments - [x] create_atoms command - [x] fix deposit - [x] fix mol/swap - [x] fix atom/swap - [x]...
**Summary** Add molmap option to 'reset_mol_ids' keyword to provide more precise control over how to update molecule IDs, when not not resetting them globally In short, if the molecule IDs...