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[WIP] Parameter coverage iPython notebook #419

Merged
merged 26 commits into from Sep 19, 2019
Merged

[WIP] Parameter coverage iPython notebook #419

merged 26 commits into from Sep 19, 2019

Commits on Sep 12, 2019

  1. Fix #418

    @j-wags
    j-wags committed Sep 12, 2019
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  2. Fix #417

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    j-wags committed Sep 12, 2019
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  3. change MissingValenceParameterError to contain TopologyAtoms

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    j-wags committed Sep 12, 2019
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  4. Initial commit of coverage checking notebook and example datasets

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    j-wags committed Sep 12, 2019
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  5. Clean up notebook, add larger problematic SMILES dataset for testing

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    j-wags committed Sep 12, 2019
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  6. Add multithreaded molecule checker to notebook

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    j-wags committed Sep 12, 2019
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  7. Clean up notebook for review

    @j-wags
    j-wags committed Sep 12, 2019
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Commits on Sep 13, 2019

  1. Updated/added READMEs

    @j-wags
    j-wags committed Sep 13, 2019
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  2. Updated example README

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    j-wags committed Sep 13, 2019
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Commits on Sep 16, 2019

  1. Add logic to remove untagged Hs, group torsion reports by central atoms

    @j-wags
    j-wags committed Sep 16, 2019
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Commits on Sep 17, 2019

  1. Cleanups and preparation for review

    @j-wags
    j-wags committed Sep 17, 2019
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  2. Update releasehistory, build docs for TopologyMolecule and friends

    @j-wags
    j-wags committed Sep 17, 2019
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  3. Add try/except so notebook tests pass

    @j-wags
    j-wags committed Sep 17, 2019
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  4. molecules per second --> seconds per molecule

    @j-wags
    j-wags committed Sep 17, 2019
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  5. molecules per second-->seconds per mol, ensure at least 1 cpu is used

    @j-wags
    j-wags committed Sep 17, 2019
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  6. change build to install s99F and openforcefields, use parsley rc for nb

    @j-wags
    j-wags committed Sep 17, 2019
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  7. have travis install FF repos after toolkit

    @j-wags
    j-wags committed Sep 17, 2019
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Commits on Sep 18, 2019

  1. Capitalized "RC" in openff file name so tests will pass on linux

    @j-wags
    j-wags committed Sep 18, 2019
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Commits on Sep 19, 2019

  1. Merge branch 'master' into parameter_coverage_example

    @j-wags
    j-wags committed Sep 19, 2019
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  2. Move announcement of new notebook to top of release history

    @j-wags
    j-wags committed Sep 19, 2019
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  3. Merge branch 'master' into parameter_coverage_example

    @j-wags
    j-wags committed Sep 19, 2019
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  4. Remove indent in .travis.yml

    @j-wags
    j-wags committed Sep 19, 2019
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  5. Fix typo in MissingValenceParameterException message

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    j-wags committed Sep 19, 2019
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  6. Refactor test logic to skip new example if rdkit isn't found

    @j-wags
    j-wags committed Sep 19, 2019
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  7. Add space after open bracket

    @j-wags
    j-wags committed Sep 19, 2019
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  8. RDKit can't equal false if it's not defined

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    j-wags committed Sep 19, 2019
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