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Split vacancies benchmark #437

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Split vacancies benchmark #437

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3b0f613
WIP calculations
ThomasWarford Feb 3, 2026
3c890aa
bugfixes
ThomasWarford Feb 3, 2026
4e3d27c
float32 to float64
ThomasWarford Feb 3, 2026
ac29957
very WIP
ThomasWarford Feb 4, 2026
358b32b
passed, still many TODOs
ThomasWarford Feb 4, 2026
819918b
rename
ThomasWarford Feb 4, 2026
b1f9098
remove sv_from_nv_xyz_path for simplicity
ThomasWarford Feb 4, 2026
ef2ddbc
Working app
ThomasWarford Feb 4, 2026
c1684d2
update metric names
ThomasWarford Feb 4, 2026
8b0f0f4
copy reference structures
ThomasWarford Feb 4, 2026
8dd25b8
add rmsd
ThomasWarford Feb 4, 2026
a784828
tidy
ThomasWarford Feb 4, 2026
f489af9
split by functional
ThomasWarford Feb 7, 2026
fb72af9
slow
ThomasWarford Feb 8, 2026
172c814
calculate rmsd (expensive) in calculate stage
ThomasWarford Feb 8, 2026
2a84003
fix some bugs
ThomasWarford Feb 8, 2026
0eb4a5e
clean
ThomasWarford Feb 8, 2026
32d2575
structure matching
ThomasWarford Feb 16, 2026
1d0ddd9
update description
ThomasWarford Mar 23, 2026
76c55d4
remove structure match metric (always 1)
ThomasWarford Mar 23, 2026
a65e1e8
merge models.yml
ThomasWarford Mar 23, 2026
1281163
Merge remote-tracking branch 'upstream/main' into split_vacancies_ben…
ThomasWarford Apr 7, 2026
8c15bfb
finish merge?
ThomasWarford Apr 7, 2026
c8efbdf
violin plots
ThomasWarford Apr 7, 2026
fdef912
fix structure matching
ThomasWarford Apr 7, 2026
a3eed45
formatting + conventions
ThomasWarford Apr 8, 2026
3c28d96
remove unneeded progress bar
ThomasWarford Apr 8, 2026
87c5bf6
click violin structure to view
ThomasWarford Apr 8, 2026
07420da
move code to split vacancy app
ThomasWarford Apr 8, 2026
d2ac308
polish + docs
ThomasWarford Apr 8, 2026
15ef457
remove todos
ThomasWarford Apr 8, 2026
919f477
doc clarifications
ThomasWarford Apr 8, 2026
afb4d1c
Create defects category
ThomasWarford Apr 9, 2026
ad52779
Create defects category
ThomasWarford Apr 9, 2026
ff3dc29
Move matching criteria (max_dist<STOL) to analysis
ThomasWarford Apr 9, 2026
a405f5f
improve split vacancy description
ThomasWarford Apr 9, 2026
29696f7
not sure why fast forward didnt work
ThomasWarford Apr 9, 2026
ef03c40
NaN handling
ThomasWarford Apr 10, 2026
0b7f942
more robust structure matching
ThomasWarford Apr 10, 2026
7795251
matching description
ThomasWarford Apr 10, 2026
900005d
show info for selected structure
ThomasWarford Apr 10, 2026
231a16f
Merge remote-tracking branch 'upstream/main' into split_vacancies_ben…
ThomasWarford Apr 10, 2026
32ac38b
warning for unmatched structures
ThomasWarford Apr 12, 2026
980a01c
track convergence of relaxations
ThomasWarford Apr 13, 2026
9aff18e
pbesol/pbe -> oxide/nitride
ThomasWarford Apr 14, 2026
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49 changes: 0 additions & 49 deletions .github/ISSUE_TEMPLATE/1_new_benchmark.yml
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44 changes: 0 additions & 44 deletions .github/ISSUE_TEMPLATE/2_new_model.yml
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29 changes: 0 additions & 29 deletions .github/ISSUE_TEMPLATE/3_bug_report.yml
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39 changes: 0 additions & 39 deletions .github/ISSUE_TEMPLATE/4_feature_request.yml
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23 changes: 0 additions & 23 deletions .github/ISSUE_TEMPLATE/5_question.yml
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5 changes: 0 additions & 5 deletions .github/ISSUE_TEMPLATE/config.yml
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5 changes: 0 additions & 5 deletions .github/PULL_REQUEST_TEMPLATE.md
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26 changes: 0 additions & 26 deletions .github/PULL_REQUEST_TEMPLATE/custom.md
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38 changes: 0 additions & 38 deletions .github/PULL_REQUEST_TEMPLATE/new_benchmark.md
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34 changes: 0 additions & 34 deletions .github/PULL_REQUEST_TEMPLATE/new_model.md
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84 changes: 0 additions & 84 deletions .github/workflows/ci.yml
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