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Commits on May 16, 2022

• remove leftover bit from debugging

  mikemhenry

  committed
  7e2c769

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• Fix CI (#202)

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  mikemhenry

  authored
  e5fd0dd

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• Remove debug prints. (#198)

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  ijpulidos

  and

  mikemhenry

  authored
  f3e93f1

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• Remove espaloma debug line (#201)

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  mikemhenry

  and

  richardjgowers

  authored
  53c62cc

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Commits on Apr 11, 2022

• Merge pull request #195 from openmm/espaloma-readme

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  jchodera

  authored
  ccd6b9d

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• Fix references to espaloma-0.2.2 in README

  jchodera

  committed
  f0c3b1e

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Commits on Apr 7, 2022

• Merge pull request #182 from openmm/espaloma

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  jchodera

  authored
  1fabf43

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• Fix detection of whether tests are running on CI

  jchodera

  committed
  5b219a4

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• Update SystemGenerator tests to use espaloma-0.2.2

  jchodera

  committed
  9816f01

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• Fix retrieve forcefield test

  jchodera

  committed
  f8d9890

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Commits on Apr 6, 2022

• We're using `espaloma-x.y.z.pt` for naming models now, not `espaloma_x.y.z.pt`

  jchodera

  committed
  2af3603

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• Test on Python 3.7, 3.8, 3.9

  jchodera

  committed
  f4fe71a

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• Fix typo in test calls to ForceField.createSystem()

  jchodera

  committed
  8263899

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• Update to espaloma-0.2.2

  jchodera

  committed
  617c5d9

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Commits on Mar 4, 2022

• Remove debug code

  jchodera

  committed
  d7b1b2e

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• Handle espaloma with SMIRNOFF torsions.

  jchodera

  committed
  4b4c3e0

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Commits on Mar 2, 2022

• Debugging espaloma

  jchodera

  committed
  99a4b43

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Commits on Dec 21, 2021

• Ensure we use a sufficiently recent qcportal

  jchodera

  committed
  1dab2f1

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Commits on Nov 14, 2021

• Update INSTALLED_FORCEFIELDS

  jchodera

  committed
  b3abca3

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• Fix error in EspalomaTemplateGenerator.INSTALLED_FORCEFIELDS

  jchodera

  committed
  23dc2af

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• Log charge discrepancies as INFO

  jchodera

  committed
  a965bea

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• Update espaloma charge generation to use new API to allow charging from nn or molecule

  jchodera

  committed
  54d1f95

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• Update conda env to test against espaloma master

  jchodera

  committed
  94d86fa

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• Merge remote-tracking branch 'origin/master' into espaloma

  jchodera

  committed
  036762b

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Commits on Nov 11, 2021

• Bump codecov/codecov-action from 2.0.3 to 2.1.0 (#179)

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  dependabot[bot]

  and

  mikemhenry

  authored
  ddea4f6

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Commits on Nov 10, 2021

• Fix glycam ffxml and conversion script (#180)

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  zhang-ivy

  authored
  3783cc8

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Commits on Oct 29, 2021

• Add qcportal to conda env requirements, since espaloma seems to require it?

  jchodera

  committed
  d06c944

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• Update README with espaloma use instructions

  jchodera

  committed
  0b9803d

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• Fix indentation in test environment YAML

  jchodera

  committed
  f7d0142

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• Add espaloma to SystemGenerator tests

  jchodera

  committed
  3268267

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• Fix test env YAML

  jchodera

  committed
  5597b73

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• Initial implementation of EspalomaTemplateGenerator and unit tests

  jchodera

  committed
  243709b

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• Refactor OpenMM System -> ffxml conversion into mixin

  jchodera

  committed
  e027de0

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Commits on Sep 8, 2021

• Merge pull request #173 from openmm/fix-tests-for-openmm-7.6

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  jchodera

  authored
  73a0707

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• Merge remote-tracking branch 'origin/master' into fix-tests-for-openmm-7.6

  jchodera

  committed
  56df8e3

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