2024.12.0

What's Changed

• Bump mamba-org/setup-micromamba from 1 to 2 by @dependabot in #73
• Use Interchange 0.4 by @mattwthompson in #76

Full Changelog: 2024.07.0...2024.12.0

2024.07.0

What's Changed

• Bump codecov/codecov-action from 3 to 4 by @dependabot in #68
• Assorted updates by @mattwthompson in #70
• Better support virtual sites plugins with vdW interactions by @mattwthompson in #71

Full Changelog: 2024.01.0...2024.07.0

2024.01.0

What's Changed

• Re-combine electrostatics terms in some plugins by @mattwthompson in #66
• Test recombining energies by @mattwthompson in #67

Full Changelog: 2023.10.0...2024.01.0

2023.10.0

What's Changed

• Bump actions/checkout from 3 to 4 by @dependabot in #62
• Update versioneer by @mattwthompson in #64
• [WIP] Handlers for DampedExp6810, AmoebaMultipoleForce, AxilrodTeller potentials by @aehogan in #56

Full Changelog: 2023.08.0...2023.10.0

2023.08.0

What's Changed

• Add README section detailing repo purpose and roles by @j-wags in #57
• Switch to setup-micromamba by @mattwthompson in #58
• Maintenance updates by @mattwthompson in #60
• Update handlers for periodic/non-periodic methods by @mattwthompson in #59
• Update README by @mattwthompson in #61

Note the change to CalVer (calendar versioning) moving forward.

Full Changelog: 0.0.4...2023.08.0

0.0.4

What's Changed

• Port plugins from Interchange by @mattwthompson in #53
• Use released version of Interchange by @mattwthompson in #54
• Run mypy in CI by @mattwthompson in #55

Full Changelog: 0.0.3...0.0.4

0.0.3

What's Changed

• Fix CI by @mattwthompson in #29
• add scale14 to global params by @pavankum in #37
• Add missing vsite exclusions by @jthorton in #41
• Use micromamba in CI by @mattwthompson in #47
• Run water example in CI by @mattwthompson in #46
• Openmm8 update by @jthorton in #50
• Update readme by @jthorton in #52

New Contributors

• @mattwthompson made their first contribution in #29
• @pavankum made their first contribution in #37

Full Changelog: 0.0.2...0.0.3

0.0.2

Minor bug fixes

• PR #16 introduces a default values function for the custom nonbonded force allowing users to define sensible defaults. This allows virtual sites to be used with the DoubleExponential potential.
• PR #17 properly implements scaled 1-4 interactions for custom nonbonded forces. A scaled version of the custom potential is automatically generated and applied to the system as a custom bond force between all 1-4 atom pairs.

0.0.1

The initial release of this package that exposes an initial implementation of:

• DampedBuckingham68 - a damped version of the 6-8 buckingham potential proposed by Tang and Toennies.
• DoubleExponential - a double exponential van der Waals potential proposed by Man et al

via the plug-in interface exposed by the openff-toolkit package.