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Highlights

  • Arctic Code Vault Contributor
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Organizations

@shirtsgroup

Popular repositories

  1. nonbonded

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

    Python 4

  2. am1bcc Archived

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

    Python 2

  3. bayesiantesting

    A space for testing out projects based on Bayesian methods.

    Python 1

  4. surrogates

    Automated surrogate model fitting and evaluation.

    Python 1

  5. nonbonded-gui

    TypeScript 1

  6. packmol

    Forked from m3g/packmol

    Packmol

    Fortran

1,916 contributions in the last year

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Contribution activity

November 2020

Created 65 commits in 10 repositories
Created 4 repositories

Created a pull request in SimonBoothroyd/nonbonded that received 2 comments

[PLOTLY] Fix REST Dependencies

Description This PR fixes the plotly endpoints which previously and unintentionally depended on having openff-evaluator installed. The openff-evalu…

+12 −5 • 2 comments
Opened 13 other pull requests in 4 repositories
Reviewed 1 pull request in 1 repository
openforcefield/openff-evaluator 1 pull request
Opened 1 issue in 1 repository
psi4/psi4
1 closed

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