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Additional NCFlex features and updates #197

Merged
merged 43 commits into from
Nov 15, 2023
Merged

Additional NCFlex features and updates #197

merged 43 commits into from
Nov 15, 2023

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Fraser-Birks
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@Fraser-Birks Fraser-Birks commented Nov 6, 2023 •
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List of features added:

  • A multi-processing parallel NCFlex script
  • Functionality to build 3D kink-periodic fracture cells, including for special-case diamond 111 cells
  • Ability to do continuation with kII, or both kI and kII keeping G constant
  • Massively parallel script for kII continuation
  • Massively parallel script for mode I convergence tests in NCFlex
  • Ability to map the 2x1 Pandey surface reconstruction to a surface in any orientation
  • Ability to map the 3x1 Silicon surface reconstruction to a surface
  • Stable cluster atom sorting

@Fraser-Birks
TST: Fixed surface test calculator
f79b7b1
@Fraser-Birks
ENH: Added ability to calculate gradients of Cauchy-Born corrector re…
ff59112 
…gression

model
@Fraser-Birks
TST: Added tests for Cauchy-Born shift gradient
8a2fd25
@Fraser-Birks
ENH: Added ability to map and apply 111 diamond Pandey reconstructions
f19006e 
in all 3 possible orientations
@Fraser-Birks
WIP: Cauchy-born sublattices are now set on unit cell before cluster
4e068b3 
built
@Fraser-Birks
WIP: Improved preconditioning, added shift gradients, added parallel
8c1dbea 
functionality
@Fraser-Birks
Merge branch 'master' into ParallelNCFlex
7241aad 
Bring up to date with master
@Fraser-Birks
WIP: Added parallel NCFlex script
fd773bd
@Fraser-Birks
WIP: Added kill confirm queue for parallelism
541b904
@Fraser-Birks
Merge branch 'adaptivecont' of github.com:libAtoms/matscipy into adap…
8338085 
…tivecont
@Fraser-Birks
Merge branch 'adaptivecont' into ParallelNCFlex
83b5621 
WIP: Fixed merge conflict
@Fraser-Birks
BUG: Changed default of cb to not be None due to errors with parameter
10aa552
@Fraser-Birks
WIP: Added debugging print statements for alpha_range
c5ba684
@Fraser-Birks
BUG: Fixed bug to ensure correct behaviour of alpha period finder whe…
a4eae34 
…n surface reconstruction

moves atoms outward
@Fraser-Birks
BUG: Fixed crash when searching for new K, alpha when no value yet
1d036e9 
found
@Fraser-Birks
BUG: Fixed bug with xmask not defined
eb581b7
@Fraser-Birks
BUG: Fixed divide by 0 error if no K values available
822e613
@Fraser-Birks
WIP: Added functions for building 3D sincliar kink-crack geometries
471cd78
@Fraser-Birks
WIP: added explore direction choice
5ecb44c
@Fraser-Birks
WIP: Improved functionality for mapping 2x1 111 reconstructions and a…
77148dd 
…pplying

them to surfaces
@Fraser-Birks
WIP: Added functionality to create kink-periodic fracture cells for
110a436 
NCflex
@Fraser-Birks
WIP: Added parallel script that allows for measurement of simultaneous
8680f8f 
NCFlex curves
@Fraser-Birks
BUG: Fixed bug where occasionally manager would recieve message from
7072308 
dead workers
@Fraser-Birks
ENH: Added ability to map 3x1 surface reconstructions on 110 silicon
8c303e9
@Fraser-Birks
WIP: Allowed control over alpha backtracking
18cd409
@Fraser-Birks
ENH: Added feature to allow alpha backtracking
17bf399
@Fraser-Birks
Merge branch 'ParallelNCFlex' into 3D_NCFlex
fbdbe53 
ENH: Brought alpha backtracking feature onto 3D NCFlex branch
@Fraser-Birks
WIP: Added expressions and test for mode II crack fields
1c00d45
@Fraser-Birks
TST: Added more mode II unit tests
450e0f3
@Fraser-Birks
WIP: Added option to follow a constant G contour NCFlex
7ae42c4
jameskermode
jameskermode reviewed Nov 15, 2023
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jameskermode
jameskermode approved these changes Nov 15, 2023
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@jameskermode jameskermode mentioned this pull request Nov 15, 2023
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Merging. Note that #203 will need to be revisited before too long.

@jameskermode jameskermode merged commit 9321799 into master Nov 15, 2023
19 of 20 checks passed
@jameskermode jameskermode deleted the ParallelNCFlex branch November 15, 2023 16:44
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@Fraser-Birks @jameskermode