SimonBoothroyd
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Pinned
1,817 contributions in the last year
Activity overview
Contributed to
openforcefield/openff-evaluator,
SimonBoothroyd/nonbonded,
openforcefield/nistdataselection
and 5 other
repositories
Contribution activity
January 2021
Created 33 commits in 8 repositories
Created 2 repositories
- SimonBoothroyd/staged-recipes Python
- SimonBoothroyd/metis-feedstock-1 Batchfile
Created a pull request in openforcefield/openff-toolkit that received 10 comments
Migrate openforcefield to openff.toolkit
Description
This PR handles the migration over to the new openff-toolkit package name and the namespace migration such that the package will be imp…
+911
−1,001
•
10
comments
Opened 17 other pull requests in 5 repositories
SimonBoothroyd/inspector
11
merged
- Add Energy Decomposition RESTful Endpoint
- Compute Per Parameter Energy Contributions
- Initial Dashboard Implementation
- Remove Constraints Before Minimization and Expose Tolerance
- Add Minimize Conformer REST Endpoint
- Initial L-BFGS-B Energy Minimizer
- Add Missing Type Field to SMIRNOFF Charge Models
- Fix Parameters Endpoint Body Validation
- Add Force Field Name Input to Parameters Endpoint
- Adds Initial Launch CLI
- Adds Initial REST API Endpoints
openforcefield/openff-toolkit
3
merged
SimonBoothroyd/nonbonded
1
merged
openforcefield/openff-evaluator
1
merged
SimonBoothroyd/nagl
1
merged
Created an issue in openforcefield/openff-toolkit that received 8 comments
Migrate openforcefield to openff.toolkit
Description
This issues tracks the progress of migrating the openforcefield package to the new openff-toolkit and the openforcefields package to th…
8
comments