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openforcefield
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qca-dataset-submission
Data generation and submission scripts for the QCArchive ecosystem.
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Split dataset tags based on PR labels
#412
ntBre
opened
3 hours ago
0
Don't retag automatically in lifecycle workflows
#411
ntBre
closed
1 day ago
1
Nagl2 training opt p2
#410
amcisaac
closed
1 day ago
12
NAGL2 training optimizations part 1
#409
amcisaac
closed
1 day ago
13
Include molecule size suggestions in README
#408
amcisaac
opened
2 days ago
6
updating error analysis notebook to include all tested levels of theory
#407
amcisaac
closed
4 days ago
0
Aniline hessian update clean
#406
amcisaac
closed
1 week ago
20
Update aniline hessian dataset to use new create_basic_dataset
#405
amcisaac
closed
1 week ago
1
Update protomer hessian dataset to use new create_basic_dataset
#404
amcisaac
closed
1 week ago
20
Update sulfur hessian dataset with create_basic_dataset
#403
ntBre
closed
1 week ago
17
fix ddx env
#402
bismuthadams1
opened
2 weeks ago
3
adding third compute expansion
#401
amcisaac
closed
2 weeks ago
17
Update README.md with details about compute expansion
#400
amcisaac
closed
2 weeks ago
0
OpenFF Lipid Optimization Benchmark Supplement v1.0
#399
ntBre
opened
3 weeks ago
1
Update compute.json docs
#398
lilyminium
closed
2 weeks ago
0
Mlpepper iodines
#397
bismuthadams1
closed
3 weeks ago
30
Add wb97x-D to NAGL2 timing benchmark
#396
amcisaac
closed
3 weeks ago
17
Update STANDARDS.md
#395
amcisaac
closed
4 days ago
1
Add LIPID MAPS fragment optimization dataset
#394
ntBre
closed
1 month ago
65
Add i hessians
#393
amcisaac
closed
1 week ago
22
Add protomer hessians
#392
amcisaac
closed
1 month ago
3
Add Hessians for Gen 2 Protomers
#391
amcisaac
closed
1 month ago
1
Add aniline sp
#390
amcisaac
closed
1 month ago
17
Add compute expansion instructions
#389
amcisaac
closed
1 month ago
0
Pass errors through
#388
lilyminium
opened
1 month ago
0
Add docs on compute.json
#387
lilyminium
closed
1 month ago
4
Add ddx to nagl benchmark
#386
amcisaac
closed
1 month ago
17
adding PBE0 version of NAGL2 vacuum benchmark as new DS
#385
amcisaac
closed
2 months ago
19
OpenFF Sulfur Hessian Training Coverage Supplement v1.0
#384
ntBre
closed
2 months ago
22
OpenFF Sulfur Optimization Benchmarking Coverage Supplement v1.0
#383
ntBre
closed
2 months ago
14
Update nagl spec vacuum dataset
#382
amcisaac
closed
2 months ago
2
Update spec nagl2
#381
amcisaac
closed
2 months ago
1
Nagl2 ddx defaultsettings
#380
amcisaac
closed
1 month ago
3
Remove unnecessary bot comments
#379
lilyminium
closed
2 months ago
1
OpenFF Sulfur Optimization Training Coverage Supplement v1.0
#378
ntBre
closed
2 months ago
16
Switch over to full GraphQL
#377
lilyminium
opened
2 months ago
5
Add test CI
#376
lilyminium
closed
2 months ago
0
Patch lifecycle to avoid interacting with project boards overly
#375
lilyminium
closed
2 months ago
7
Update README.md to clarify optimization criteria
#374
lilyminium
closed
2 months ago
0
Iodine frag opt
#373
amcisaac
closed
2 months ago
35
Nagl2 esp timing benchmark
#372
amcisaac
closed
2 months ago
21
Fix error cycling
#371
j-wags
closed
2 months ago
1
Update automation for new GH project boards
#370
j-wags
opened
2 months ago
3
Deprecate DockerHub and Anaconda.org use
#369
j-wags
closed
2 months ago
1
Update automation environments
#368
jthorton
closed
3 months ago
1
OpenFF Alkane Torsion Drives v1.0
#367
ntBre
closed
3 months ago
20
MlPepper RECAP Fragments v1.0
#366
jthorton
closed
3 months ago
30
MLPepper RECP Optimized Fragments v1.0
#365
jthorton
closed
3 months ago
1
OpenFF Phosphate Torsion Drives v1.0
#364
ntBre
closed
3 months ago
130
Torsion Multiplicity Optimization Benchmarking Dataset
#363
ntBre
closed
4 months ago
16
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