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610 contributions in the last year
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Activity overview
Contributed to
MDAnalysis/mdanalysis,
MDAnalysis/UserGuide,
MDAnalysis/MDAnalysis.github.io
and 5 other
repositories
Contribution activity
April 2021
Created 15 commits in 6 repositories
Created 8 repositories
- lilyminium/shutils Shell
- lilyminium/constructure Python
- lilyminium/QCFractal Python
- lilyminium/openff-qcsubmit Python
- lilyminium/QCPortal Python
- lilyminium/openmmforcefields Python
- lilyminium/forcebalance Python
- lilyminium/bespoke-fit Python
Created a pull request in lilyminium/psiresp that received 16 comments
Multiprocessing
Description Provide a brief description of the PR's purpose here. Todos Notable points that this PR has either accomplished or will accomplish. T…
+3,722
−826
•
16
comments
Opened 9 other pull requests in 4 repositories
MDAnalysis/mdanalysis
2
merged
2
open
MDAnalysis/UserGuide
3
merged
SimonBoothroyd/constructure
1
open
lilyminium/psiresp
1
merged
Reviewed 16 pull requests in 3 repositories
MDAnalysis/mdanalysis 14 pull requests
- Re-enable mamba in CI
- Itp parserfix
- Write out chainID to PDB instead of segID
-
Limit numpy thread usage for
Transformation
classes - Removes deprecated sklearn arguments from encore
- Parse atomtypes section of itp files
- improved specifications for keyword arguments of run method
- Add Transformation to set box dimensions
- Fixes RMSD weights_groupselections docstring
- Fixes issue-3199: Parsing atomtypes section of itp files
- Fixes sphzone, sphlayer, cyzone, cylayer empty selections
- Deprecation warning for results attribute
- Deletes empty analysis.utils
- Deprecate ParmedConverter taking Timestep objects
openforcefield/fragmenter 1 pull request
MDAnalysis/MDAnalysis.github.io 1 pull request
Created an issue in SimonBoothroyd/constructure that received 1 comment
Couple bugs in smiles_to_image_grid with RDKit backend
overview
Draw.MolsToGridImage takes keyword arguments, not positional
Passing in legend=None
(from the current keyword arguments labels=None
) bork…
1
comment
Opened 9 other issues in 3 repositories
MDAnalysis/UserGuide
3
open
1
closed
SimonBoothroyd/constructure
2
open
1
closed
MDAnalysis/mdanalysis
1
open
1
closed
Started 1 discussion in 1 repository
1
contribution
in private repositories
Apr 20