 David Sehnal
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552205063b
readme + examples folder
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7 years ago |
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David Sehnal
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b9404bbc8b
Started mol-comp
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7 years ago |
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David Sehnal
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0c7c82e043
Scheduler tweaks
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7 years ago |
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David Sehnal
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8416a827b0
Predicate fix
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7 years ago |
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David Sehnal
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d24dab3b24
tweaking data model
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7 years ago |
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David Sehnal
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423f9c4753
Refactored Selection
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7 years ago |
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David Sehnal
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f9154ab425
more chunker updates
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7 years ago |
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David Sehnal
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9890d4807a
more accurate time management for Computation.Chunker
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7 years ago |
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David Sehnal
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9f0a9db207
Better template atomset builder
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7 years ago |
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David Sehnal
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9a3b83d136
More atom set refactoring
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7 years ago |
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David Sehnal
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a7b35130ec
more atomset refactoring
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7 years ago |
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David Sehnal
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f576e797cd
reimplementing AtomSet
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7 years ago |
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David Sehnal
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277c83fbe4
Structure units is now just an array
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7 years ago |
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David Sehnal
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db1b12d5be
removed id field from the unit interface
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7 years ago |
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David Sehnal
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ca5dc25917
OrderedSet intersection tweak
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7 years ago |
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David Sehnal
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b4aab810ad
Working on structure data model
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7 years ago |
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David Sehnal
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0328282d52
Started "AtomUnits"
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7 years ago |
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David Sehnal
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1f07aee54f
Refactor Structure to use IntMap for units
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7 years ago |
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David Sehnal
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60d02b1f6a
Refactoring AtomSet (part 2)
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7 years ago |
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David Sehnal
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ecbe3d2ef0
Refactoring AtomSet to use IntMap (step 1 of ?)
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7 years ago |
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David Sehnal
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90077b5789
mol-data refactoring, add IntMap
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7 years ago |
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David Sehnal
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54fcbd27e7
Use Structure.Builder for assemblies
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7 years ago |
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David Sehnal
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c8d0cfc493
Iterator.forEach tweak
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7 years ago |
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David Sehnal
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e70a0addea
encoder TODO
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7 years ago |
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David Sehnal
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d597f1e88c
Higher tolerance for "symmetry operators"
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7 years ago |
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David Sehnal
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75956de8cc
assembly generation working
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7 years ago |
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David Sehnal
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c6c2994267
assembly parsing from mmCIF
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7 years ago |
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David Sehnal
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88fecd3406
started symmetry
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7 years ago |
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David Sehnal
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d517c8736d
added data/util/group-by
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7 years ago |
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David Sehnal
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75829b4702
better tensor tests
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7 years ago |
