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Update develop from main (grab hotfixes)
- Updated intel module from 18.0.5 to 2022.1.2 - Updated impi module from 2018.4.274 to 2021.5.1
There were apparently copy-errors when creating this file. The previous version does not reproduce results from the original paper. This is the correct published version.
This allows ChIMES to be used with MOMB via hybrid overlay to treat D2 dispersion.
+ Add the small file + Rename the large file consistently + Add descriptive headers to the Large and Small files
Updated module versions for intel and impi
HOTFIX: Fix typos in published_params.liqC.2+3b.cubic.txt
Add C-2.0 Small parameters//add LAMMPS support for D2//speedup chimesFF
Update main from develop - see develop committs
Had incorrect statement for calculating 3b_tab energy and force, along with some extra print statements
…ng expected output
…with recent updates
Fixed bug in chimesFF.cpp and chimesFF.h placement, and updated expected output.
Adding lammps Single point tests
…nstrained to rank 0, leftover debug statements, incorrect print statements.
Resolved code reviewers' change requests
Updated documentation for getting started page
fixed documentation on serial interface
Update pair_chimes.cpp to better deal with element type unmatch between lammps and chimes calculator
Fixed typo
Enhanced documentation for ChIMES Fingerprints
…ined step size choice for PES
Removed all references to quadtypes or 4-body interactions and expla…
Fix I/O bugs, update documentation, refactor LAMMPS test suite
Documentation updates
Updated documentation for tabulation and chimesff.cpp notation
…vious commit where corresponding paramter file typo was fixed
Update expected output for serial interface; files not updated in pre…
Draft PR: Merging LL updates into rk-lindsey
Fix typo in path
RKLindsey
approved these changes
Aug 22, 2025
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An extensive overview of the edits along with a changelog is available in PR #81
These edits have been tested via the test suite - see the attached log files.
Once merged, this will become a new release.
calculator_tests-serial.log
calculator_tests-lmp.log