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SimonBoothroyd

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Arctic Code Vault Contributor
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nonbonded

A management system for optimising and benchmarking molecular force fields against physical property data.

Python 4
am1bcc Archived

An implementation of the AM1BCC charge model for the SMIRNOFF force field format.

Python 2
bayesiantesting

A space for testing out projects based on Bayesian methods.

Python 1
surrogates

Automated surrogate model fitting and evaluation.

Python 1
nonbonded-gui

TypeScript 1
packmol

Forked from m3g/packmol

Packmol

Fortran

2,004 contributions in the last year

Activity overview

Contributed to openforcefield/openff-evaluator, SimonBoothroyd/nonbonded, openforcefield/nistdataselection and 5 other repositories

Contribution activity

October 2020

SimonBoothroyd/nonbonded-feedstock Oct 28

Created a pull request in openforcefield/openff-evaluator that received 5 comments

Oct 12

Initial Pass at Physical Property Documentation

Description This PR adds an initial set of documentation which outlines how each of the supported physical properties are estimated by the framework.

+523 −1 • 5 comments

Finalize 0.3.0 Release Notes Oct 28
Fix Excess Re-weighting Protocol Suffix Oct 28
Fix Decorrelation of Multiple Reference Potentials Oct 28
Add Dummy Miscellaneous Protocol Oct 28
Add Date Stamp to Dask Worker Logs Oct 28
Refactor Integration Tests Oct 27
Improve Yank Protocol Stability Oct 27
Pin to Yank 0.25.X Oct 27
Serialize Numpy Arrays as base64 Strings Oct 27
Fix Key Error when Setting Default Calculation Schema Oct 26
Don't Compute Energies for Zero Gradients Oct 25
Add Library Charges to the TIP3P Data File Oct 25
Add Yank Breaking Changes Missed to Release Notes Oct 25
Pin Pint due to Dask Serialization Bug Oct 25
Support Caching Free Energy Data Oct 23
Solvation Free Energy Gradients Oct 21
Remove Application of Known Charges Oct 21
Add a Date to the Timestamp Logging Output Oct 21
[GRADIENTS] Add Release Notes Oct 21
[GRADIENTS] Fix Re-weighting Dielectric Constant Oct 21
[GRADIENTS] Update Docs After Gradient Refactor Oct 21
[DOCS] Pin the Documentation to Python 3.7 Oct 20
[GRADIENTS] Re-enable Decorrelation Before Analysis Oct 20
Add 0.2.2 Release Notes Oct 20
[GRADIENTS] Improve Re-weighted Gradient Precision Oct 20
Some pull requests not shown.

Add Model Versions to the Key Schemas Oct 28
Decouple Internal Units from OpenFF Evaluator Oct 28

Update the autodoc settings to latest syntax. Oct 13

Update Recharge Study for 0.0.1-a4 Oct 1

Created an issue in openforcefield/openforcefield that received 6 comments

Oct 8

NEP Style Proposal System for SMIRNOFF Spec

Is your feature request related to a problem? Please describe. Currently there does not seem to be a clear way to propose changes to, or track the …

6 comments