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MDAnalysis
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distopia
SIMD instructions for faster distance calculations.
https://www.mdanalysis.org/distopia/
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[WIP] Idx python
#165
hmacdope
opened
2 days ago
1
IDX code path where N < Vec width is segfaulting.
#164
hmacdope
opened
2 days ago
0
Remove windows from build matrix
#163
hmacdope
closed
1 month ago
0
Add benchmarks of IDX variants.
#162
hmacdope
opened
1 month ago
1
Add DihedralsIDX
#161
hmacdope
closed
3 weeks ago
1
Idx variants
#160
richardjgowers
closed
1 week ago
0
added docs skeleton
#159
richardjgowers
closed
1 month ago
0
Improve test coverage for `DistanceArray` and `SelfDistanceArray`
#158
hmacdope
opened
1 month ago
0
Self distance array Py
#157
hmacdope
closed
1 month ago
1
Try fix windows.
#156
hmacdope
closed
1 month ago
6
Fix CI
#155
hmacdope
closed
1 month ago
3
Expose `SelfDistanceArray` at python layer and add tests
#154
hmacdope
closed
1 month ago
0
Fix windows build
#153
hmacdope
opened
1 month ago
0
Export C++ CMake target for external linking
#152
hmacdope
opened
1 month ago
0
Dihedral NaN behavour is not the same as MDAnalysis
#151
hmacdope
opened
1 month ago
1
Avoid osx-arm64 macos-14 runners in CI
#149
IAlibay
closed
4 months ago
2
Fix packaging
#148
hmacdope
closed
7 months ago
2
Consider making triclinic loop counters `size_t`
#150
hmacdope
opened
10 months ago
0
Complete refactor of distopia using highway for 0.3.0 (target MDAnalysis 3.0)
#147
hmacdope
opened
11 months ago
3
[WIP] Switch docs to new mdanalysis-sphinx-theme
#146
IAlibay
closed
1 month ago
1
NEP29
#145
IAlibay
closed
7 months ago
2
Cython 3.0
#144
IAlibay
closed
1 month ago
1
Add CI cron job
#143
IAlibay
closed
1 year ago
2
Feat distance array
#142
richardjgowers
closed
1 month ago
1
add some cmake support
#141
richardjgowers
closed
1 month ago
1
Rename workflow action to not be `Cmake`
#140
hmacdope
closed
1 year ago
1
Add pytest for testing python API
#139
hmacdope
closed
1 year ago
0
Test the python API with PyTest
#138
hmacdope
closed
1 year ago
0
Change to inplace API.
#137
hmacdope
closed
1 year ago
0
X86 in README
#136
hmacdope
closed
1 year ago
0
Compile tests with maximum supported simd in dispatch build rather than maximum specified
#135
hmacdope
closed
1 year ago
0
Add default dispatch build to CI
#134
hmacdope
closed
1 year ago
0
Add enums to properly use function dispatch flags
#133
hmacdope
closed
1 year ago
0
Add CI for testing -DDISTOPIA_DISPATCH which is the default build.
#132
hmacdope
closed
1 year ago
0
Tests can't be run if built for dispatch above available instruction set level.
#131
hmacdope
closed
1 year ago
0
Use enums rather than raw integer flags in dispatcher.
#130
hmacdope
closed
1 year ago
0
Move to inplace API rather than allocating ourselves?
#129
hmacdope
closed
1 year ago
2
Change install-requires to only have runtime deps
#128
hmacdope
closed
1 year ago
0
[wip] Add deploy workflow
#127
IAlibay
closed
1 month ago
1
Fix description type
#126
hmacdope
closed
1 year ago
0
Change default build to be DISPATCH
#125
hmacdope
closed
1 year ago
0
Fix issues with manifest
#124
hmacdope
closed
1 year ago
0
Fixrpath linux
#123
hmacdope
closed
1 year ago
0
Fix rpath on linux
#122
hmacdope
closed
1 year ago
0
Add dispatch pyflags
#121
hmacdope
closed
1 year ago
0
Investigate issues with pip installing in Windows
#120
IAlibay
opened
1 year ago
1
make extra clear in docs that we only support x86_64
#119
hmacdope
closed
1 year ago
0
Fix rpath on linux
#118
hmacdope
closed
1 year ago
0
Switch dispatch build to be default?
#117
hmacdope
closed
1 year ago
0
Current build/deploy workflow
#116
hmacdope
opened
1 year ago
3
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