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PES Generator bugfix, add new ChIMES-C parameters to calculator #55

Merged
merged 14 commits into from
Mar 27, 2024
Merged

PES Generator bugfix, add new ChIMES-C parameters to calculator #55

merged 14 commits into from
Mar 27, 2024

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RKLindsey
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Items to be completed prior to PR review

Note: If not completed, submit as a draft PR

  • Requested develop as target branch
  • Attached test suite log file
  • Alerted reviewers if edits impact CMake or Makefile files

RKLindsey and others added 14 commits January 6, 2023 20:58
@RKLindsey
Add support for excluded interactions
6b18615
@RKLindsey
Merge branch 'develop' of github.com:LindseyLab-umich/chimes_calculat…
3dcbcdf 
…or-LLfork into develop
@RKLindsey
Bugfix: Modify chimesFF to allow penalty ouput from any proc. Feature…
6a2ef5b 
…: Add support for generating traj_bad files needed for the ALD via LAMMPS or other tools calling the ChIMES Calculator.
@RKLindsey
Merge pull request #14 from LindseyLab-umich/develop
3fc3d9b 
Develop
@RKLindsey
Create CODEOWNERS
181232f 
Add a codeowners file
@RKLindsey
Fix bug in API c-interface for python and fortran direct interface ex…
182f72f 
…ample
@RKLindsey
Merge branch 'main' of github.com:RKLindsey/chimes_calculator-myLLfork
50fbb88
@RKLindsey
Fix compiler flag in direct interface example Makefile
23e0428
@RKLindsey
Merge pull request #15 from RKLindsey/main
6a7ecc4 
Fix bugs in direct interface examples
@RKLindsey
Fix segfault issue when running 3B scans.
c308100
Add new transferable ChIMES Carbon model to the forcefields database
b6bd115
@rk-lindsey
Merge pull request #19 from RKLindsey/main
70a13e6 
Bugfix for PES generator, add new ChIMES carbon model to force field database
@RKLindsey
Update CODEOWNERS
35e897c 
Update codeowners to prevent conflicts
@RKLindsey
Merge branch 'main' into fix-merge-conflict
b923a9a
@rk-lindsey rk-lindsey merged commit 6cb12c0 into rk-lindsey:main Mar 27, 2024
4 checks passed
@rk-lindsey rk-lindsey deleted the fix-merge-conflict branch November 16, 2024 20:02
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@rk-lindsey rk-lindsey Awaiting requested review from rk-lindsey rk-lindsey will be requested when the pull request is marked ready for review rk-lindsey is a code owner

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@RKLindsey @rk-lindsey