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1,596 contributions in the last year
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Activity overview
Contributed to
lilyminium/qca-datasets-report,
openforcefield/openff-nagl,
openforcefield/sage-2.2.1
and 67 other
repositories
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Contribution activity
March 2025
Created 20 commits in 8 repositories
Created 1 repository
-
lilyminium/alchemiscale-utilities
Jupyter Notebook
This contribution was made on Mar 5
Created a pull request in openforcefield/qca-dataset-submission that received 10 comments
Add additional optimizations
The optimization counterpart to #427.
New Submission Checklist
Created a new folder in the submissions directory containing the dataset
Added Rβ¦
+753
β0
lines changed
β’
10
comments
Opened 6 other pull requests in 2 repositories
MDAnalysis/UserGuide
1
closed
3
merged
1
open
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Update 2.8.0 release notes to include guessing
This contribution was made on Mar 10
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Add MDAKits as dependencies
This contribution was made on Mar 10
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Add some preliminary guesser docs
This contribution was made on Mar 2
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Update script to strip numpy typing and re-execute notebooks
This contribution was made on Mar 1
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Replace links with refs
This contribution was made on Mar 1
openforcefield/openff-evaluator
1
merged
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Fail individually on bad SMILES
This contribution was made on Mar 4
Reviewed 14 pull requests in 8 repositories
openforcefield/qca-dataset-submission
4 pull requests
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Chodera Lab Off Optimal TM DS1
This contribution was made on Mar 20
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TM PDB CCD Contribution
This contribution was made on Mar 17
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Update ci
This contribution was made on Mar 13
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Add PDB 4-mers dataset
This contribution was made on Mar 7
MDAnalysis/UserGuide
3 pull requests
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Update release process
This contribution was made on Mar 12
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Add some preliminary guesser docs
This contribution was made on Mar 10
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Sdg23 update user guide installation instructions
This contribution was made on Mar 1
openforcefield/openff-nagl-models
2 pull requests
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Do not use old
pkg_resources
in testThis contribution was made on Mar 20 -
Fix test name
This contribution was made on Mar 20
openforcefield/openff-evaluator
1 pull request
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Add Equilibration Layer
This contribution was made on Mar 18
MDAnalysis/mdahole2
1 pull request
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Update installation instructions
This contribution was made on Mar 14
openforcefield/openff-nagl
1 pull request
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Constrain torchdata<=0.10.0
This contribution was made on Mar 6
conda-forge/openff-nagl-feedstock
1 pull request
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Make DGL optional
This contribution was made on Mar 5
MDAnalysis/mdanalysis
1 pull request
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Unpin parmed w/ numpy v2
This contribution was made on Mar 3
Created an issue in OpenFreeEnergy/pontibus that received 4 comments
Benchmark systems list
Following on from the meeting and notes, here's a list of systems we'd be interested in benchmarking. Please let me know if I can clarify anything.β¦
4
comments
Opened 16 other issues in 7 repositories
openforcefield/openff-evaluator
8
open
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Log the request_id received from a client_id
This contribution was made on Mar 20
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Investigate feasibility of turning a DaskKubernetesBackend loose
This contribution was made on Mar 20
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Add convenience function to write resources_per_worker into a spec
This contribution was made on Mar 20
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Re-scaling locally doesn't kill k8s workers
This contribution was made on Mar 20
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Remove constraint to require gpu_resources and volumes in DaskKubernetesExistingBackend
This contribution was made on Mar 20
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Improve Kubernetes handling with Evaluator
This contribution was made on Mar 20
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Filtering with FilterDuplicates alters precision
This contribution was made on Mar 17
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from_json doesn't necessarily return an instance of the class
This contribution was made on Mar 14
MDAnalysis/UserGuide
1
open
1
closed
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Remove dev versions automatically, or document manual removal
This contribution was made on Mar 10
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CI is failing due to types updating in snapshots.
This contribution was made on Mar 1
openforcefield/openff-nagl
1
open
1
closed
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Unpin torchdata
This contribution was made on Mar 6
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CI is failing
This contribution was made on Mar 5
conda-forge/openff-nagl-feedstock
1
open
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Add pin to torchdata
This contribution was made on Mar 19
MDAnalysis/mdahole2
1
open
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CI is failing, miniforge is outdated
This contribution was made on Mar 14
openforcefield/openff-interchange
1
open
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User friendly way to get an array of charges
This contribution was made on Mar 11
openforcefield/openff-nagl-models
1
open
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Add more info on each model
This contribution was made on Mar 4
19
contributions
in private repositories
Mar 4 β Mar 17