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Parmed conversions#334

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daico007 merged 26 commits intomosdef-hub:mastermosdef-hub/gmso:masterfrom daico007:parmed_conversionsdaico007/gmso:parmed_conversionsCopy head branch name to clipboardMar 16, 2020

+724-57

Commits

Commits on Oct 11, 2019

• Parse periodic and rbtorsion dihedrals from parmed structure, update test to look for dihedrals now

  ahy3nz

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• Pass member types to connection types from parmed

  ahy3nz

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• Make only one top.BondType per pmd.BondType, if we have a parametrized pmd.Structure

  ahy3nz

  committed
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Commits on Feb 24, 2020

• Merge commit 'refs/pull/169/head' of https://github.com/mattwthompson/topology into parmed_conversions

  daico007

  committed
  cb9bf1d

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• update PR 169 to cope with recent changes

  daico007

  committed
  64a7f74

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Commits on Feb 25, 2020

• Add atoms and bonds matching

  daico007

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• Checkpoint

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  daico007

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Commits on Feb 26, 2020

• Merge commit 'refs/pull/172/head' of https://github.com/mattwthompson/topology into parmed_conversions

  daico007

  committed
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• add template and to do list

  daico007

  committed
  a8fc268

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• typo

  daico007

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  1bfea81

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• fix merge conflict

  daico007

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Commits on Feb 27, 2020

• working prototype converting to barebone pmd.Structure (un-parametraized), written up code to convert AtomType

  daico007

  committed
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• add atomtype, bondtype, angletype conversion helper code

  daico007

  committed
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Commits on Mar 1, 2020

• bug fix

  daico007

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Commits on Mar 3, 2020

• Merge remote-tracking branch 'upstream/master' into parmed_conversions

  daico007

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• Finalizing to_parmed function

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Commits on Mar 4, 2020

• Add unit tests

  daico007

  committed
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• Merge branch 'master' of https://github.com/mattwthompson/topology into parmed_conversions

  daico007

  committed
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• Update convert_parmed, add test cases

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  daico007

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Commits on Mar 6, 2020

• Fix res-suptop mapping, add more unit

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  daico007

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Commits on Mar 9, 2020

• double check unit and conversion factor

  daico007

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• Merge branch 'master' into parmed_conversions

  daico007

  authored
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Commits on Mar 10, 2020

• add rb_torsions and titles check

  daico007

  committed
  97d1cd4

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• resolve merge conflicts

  daico007

  committed
  3586a2c

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• fix merge conflict

  daico007

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Commits on Mar 11, 2020

• add openbabel to requirement-test

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