Add simorgh - #1964

Draft

nilchia wants to merge 21 commits into

bgruening:masterfrom

nilchia:add_simorgh

Commits on Aug 19, 2026

start
nilchia
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a06f8c4

Commits on Aug 21, 2026

add test data
nilchia
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e197a91

Commits on Aug 22, 2026

first draft
nilchia
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d534f54

Commits on Aug 23, 2026

tests pass
nilchia
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6ff4348
add options for bbflow tags
nilchia
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5e97478
add shed.yml
nilchia
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45a1e6d
Update tools/simorgh/macros.xml

nilchia
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amisteromid
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669d76a
Update tools/simorgh/simorgh.xml

nilchia
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amisteromid
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27ea1c5
Update tools/simorgh/simorgh.xml

nilchia
and
amisteromid
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07e5efe
Update tools/simorgh/.shed.yml

nilchia
and
amisteromid
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121bbea
Update tools/simorgh/.shed.yml

nilchia
and
amisteromid
authored
3d7d719
Update tools/simorgh/simorgh.xml

nilchia
and
amisteromid
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c0c5f26
set num_samples default to 25
nilchia
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77d6212
set the container
nilchia
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b3910af

Commits on Aug 24, 2026

add single model pdb input
nilchia
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8d92e20
add more tests and include align.py
nilchia
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1bac196
tests pass
nilchia
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2eceac3
update tests
nilchia
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bd35380
tests pass
nilchia
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49515ef
check the device
nilchia
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164be62

Commits on Sep 4, 2026

add new featurses
nilchia
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146a236