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openforcefield
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yammbs-dataset-submission
Input files and scripts for benchmarking OpenFF force fields with yammbs
MIT License
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Begin setting up torsion automation
#13
mattwthompson
opened
20 hours ago
0
Add Parsley 1.3.1
#12
ntBre
opened
2 days ago
13
Add plotting script and add plots to output
#11
ntBre
closed
2 days ago
0
Add unconstrained Sage 2.1.0 benchmark
#10
ntBre
closed
2 days ago
3
Add Sage 2.1.0 benchmark
#9
ntBre
closed
2 days ago
5
Run torsion comparisons
#8
mattwthompson
opened
1 week ago
4
Update dataset directory structure and download procedure
#7
ntBre
closed
1 week ago
3
Test yammbs0.1.0
#6
ntBre
opened
4 weeks ago
9
Test yammbs0.0.8
#5
ntBre
opened
4 weeks ago
3
Use self-hosted AWS runners for running benchmarks
#4
ntBre
closed
1 month ago
0
Test AWS
#3
ntBre
closed
1 month ago
24
Fix license handling
#2
ntBre
closed
2 months ago
2
Test CI
#1
ntBre
closed
1 month ago
31